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N. Noskowiak

Prof. Dr. Ralf Drautz

Professor
Visiting Professor, University of Oxford

Department:

Atomistic Modelling and Simulation

ICAMS

Contact

ICAMS
Ruhr-Universität Bochum
IC 02-521
Universitätsstr. 150
44801 Bochum

Tel.: +49 234 32 29308
E-Mail: ralf.drautz@rub.de

Competences

Theory of effective interatomic interactions
Application to understanding, predicting and designing properties of materials
First principles statistical mechanics

Publications

W. Luo, C. Gasper, S. Zhang, PL. Sun, et al.
Non-basal plasticity in the μ-phase at room temperature. Acta Materialia, 277, 120202, (2024)
A. Egorov, A. Kraych, M. Mrovec, R. Drautz, T. Hammerschmidt
Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (2024)
S. Starikov, Petr Grigorev, R. Drautz, S. Divinski
Large-scale atomistic simulation of diffusion in refractory metals and alloys. Physical Review Materials, 8, 043603, (2024)
Y. Liang, G. Díaz Leines, R. Drautz, J. Rogal
Structural transformations driven by local disorder at interfaces. Physical Review Materials, 8, 033402, (2024)
A. Subramanyam, J. Jenke, A. Ladines, R. Drautz, T. Hammerschmidt
Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024)
J. Selisko, M. Amsler, T. Hammerschmidt, R. Drautz, T. Eckl
Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024)
M. Rinaldi, M. Mrovec, A. Bochkarev, Y. Lysogorskiy, R. Drautz
Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024)
S. Starikov, A. Abbass, R. Drautz, M. Mrovec
Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations. Acta Materialia, 261, 119399, (2023)
A. N. Ladines, R. Drautz, T. Hammerschmidt
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe₂Nb Laves phase. Acta Materialia, 260, 119326, (2023)
E. Ibrahim, Y. Lysogorskiy, M. Mrovec, R. Drautz
Atomic cluster expansion for a general-purpose interatomic potential of magnesium. Physical Review Materials, 7, 113801, (2023)
S. Starikov, V. Jamebozorgi, D. Smirnova, R. Drautz, M. Mrovec
Atomistic simulations of pipe diffusion in bcc transition metals. Acta Materialia, 260, 119294, (2023)
M. Qamar, M. Mrovec, Y. Lysogorskiy, A. Bochkarev, R. Drautz
Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023)
Y. Liang, M. Mrovec, Y. Lysogorskiy, R. Drautz
Atomic cluster expansion for Pt-Rh catalysts: From ab initio to the simulation of nanoclusters in few steps. Journal of Materials Research, 01, 11, (2023)
A. Grünebohm, A. Hütten, A. E. Böhmer, J. Frenzel, et al.
A unifying perspective of common motifs that occur across disparate classes of materials harboring displacive phase transitions. Advanced Energy Materials, tbc, 2300754, (2023)
A. Egorov, A. Subramanyam, Z. Yuan, R. Drautz, T. Hammerschmidt
Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
Y. Lysogorskiy, A. Bochkarev, M. Mrovec, R. Drautz
Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023)
N. Wang, T. Hammerschmidt, T. Hickel, J. Rogal, R. Drautz
Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
A. Bochkarev, Y. Lysogorskiy, C. Ortner, G. Csányi, R. Drautz
Multilayer atomic cluster expansion for semilocal interactions. Physical Review Research, 4, L042019, (2022)
I. Pietka, R. Drautz, T. Hammerschmidt
strucscan: a lightweight Python-based framework for high-throughput material simulation. Journal of Open Source Software, 7, 4719, (2022)
B. Xiao, Y. Lysogorskiy, A. Savan, H. Bögershausen, et al.
Correlations of composition, structure, and hardness in the high-entropy alloy system Nb–Mo–Ta–W. High Entropy Alloys and Materials, 1, 1-22, (2022)
S. Ramakers, A. Marusczyk, M. Amsler, T. Eckl, et al.
Effects of thermal, elastic, and surface properties on the stability of SiC polytypes. Physical Review B, 106, 075201, (2022)
S. Starikov, D. Smirnova, T. Pradhan, I. Gordeev, et al.
Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system. Physical Review Materials, 6, 043604, (2022)
T. Hammerschmidt, J. Rogal, E. Bitzek, R. Drautz
Atomic-scale modeling of superalloys. Nickel base single crystals across length scales, 341-360, (2022)
A. Bochkarev, Y. Lysogorskiy, S. Menon, M. Qamar, et al.
Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6, 013804, (2022)
S. Menon, Y. Lysogorskiy, J. Rogal, R. Drautz
Automated free-energy calculation from atomistic simulations. Physical Review Materials, 5, 103801, (2021)
L. Romaner, T. Pradhan, A. Kholtobina, R. Drautz, M. Mrovec
Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals. Acta Materialia, 217, 117154, (2021)
N. Volz, F. Xue, C. H. Zenk, A. Bezold, et al.
Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy. Acta Materialia, 214, 117019, (2021)
M. Rinaldi, M. Mrovec, M. Fähnle, R. Drautz
Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations. Physical Review B, 104, 064413, (2021)
A. Ferrari, Y. Lysogorskiy, R. Drautz
Design of refractory compositionally complex alloys with optimal mechanical properties. Physical Review Materials, 5, 063606, (2021)
Y. Lysogorskiy, C. van der Oord, A. Bochkarev, S. Menon, et al.
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7, 97, (2021)
S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy, et al.
Angular-dependent interatomic potential for large-scale atomistic simulation of iron: development and comprehensive comparison with existing interatomic models. Physical Review Materials, 5, 063607, (2021)
J. Jenke, A. Ladines, T. Hammerschmidt, D. Pettifor, R. Drautz
Tight-binding bond parameters for dimers across the periodic table from density-functional theory. Physical Review Materials, 5, 023801, (2021)
S. Menon, G. Díaz Leines, R. Drautz, J. Rogal
Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation. The Journal of Chemical Physics, 153, 104508, (2020)
R. Drautz
From electrons to interatomic potentials for materials simulations. Topology, Entanglement, and Strong Correlations Modeling and Simulation, 10, Chapter 3, (2020)
R. Drautz
Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer. Physical Review B, 102, 024104, (2020)
Y. Liang, G. Díaz Leines, R. Drautz, J. Rogal
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni₃Al. The Journal of Chemical Physics, 152, 224504, (2020)
D. Naujoks, M. Schneider, S. Salomon, J. Pfetzing-Micklich, et al.
Experimental and theoretical investigation on phase formation and mechanical properties in Cr-Co-Ni alloys processed using a novel thin-film quenching technique. ACS Combinatorial Science, 22, 232-247, (2020)
S. Starikov, M. Mrovec, R. Drautz
Study of grain boundary self-diffusion in iron with different atomistic models. Acta Materialia, 188, 560-569, (2020)
A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt, R. Drautz
Fast diffusion mechanism in Li₄P₂S₆ via a concerted process of interstitial Li ions. RSC Advances, 10, 10715-10722, (2020)
L. Banko, Y. Lysogorskiy, D. Grochla, D. Naujoks, et al.
Predicting structure zone diagrams for thin film synthesis by generative machine learning. Communications Materials, 1, 15, (2020)
A. Ladines, T. Hammerschmidt, R. Drautz
BOPcat software package for the construction and testing of tight-binding models and bond-order potentials. Computational Materials Science, 173, 109455, (2020)
D. Smirnova, S. Starikov, G. Díaz Leines, Y. Liang, et al.
Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior. Physical Review Materials, 4, 013605, (2020)
S. Katnagallu, L. T. Stephenson, I. Mouton, C. Freysoldt, et al.
Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics, 21, 123020, (2019)
I. Lopez-Galilea, B. Ruttert, J. He, T. Hammerschmidt, et al.
Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: influence of processing parameters and heat treatment. Additive Manufacturing, 30, 100874, (2019)
A. Ferrari, M. Schröder, Y. Lysogorskiy, J. Rogal, et al.
Phase transitions in titanium with an analytic bond-order potential. Modelling and Simulation in Materials Science and Engineering, 27, 085008, (2019)
R. Drautz
Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 100, 249901, (2019)
A. Stamminger, B. Ziebarth, M. Mrovec, T. Hammerschmidt, R. Drautz
Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li₆PS₅X (X = Br, Cl, I). Chemistry of Materials, 31, 8673-8678, (2019)
A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek, et al.
Discovery of omega-free high-temperature Ti-Ta-X shape memory alloys from first principles calculations. Physical Review Materials, 3, 103605, (2019)
A. Ferrari, A. Paulsen, D. Langenkämper, D. Piorunek, et al.
Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations. Physical Review Materials, 3, 103605, (2019)
J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova, et al.
Pyiron: an integrated development environment for computational materials science. Computational Materials Science, 163, 24-36, (2019)
A. Sutton, R. Drautz, V. Vitek
Biographical memoirs of fellows of the royal society. David Godfrey Pettifor. 9 March 1945—16 October 2017, 66, 20180038, (2019)
S. Gao, Z. Yang, M. Grabowski, J. Rogal, et al.
Influence of excess volumes induced by Re and W on dislocation motion and creep in Ni-base single crystal superalloys: a 3D discrete dislocation dynamics study. Metals, 9, 637, (2019)
C. Meid, M. Eggeler, P. Watermeyer, A. Kostka, et al.
Stress-induced formation of TCP phases during high temperature low cycle fatigue loading of the single-crystal Ni-base superalloy ERBO/1. Acta Materialia, 168, 343-352, (2019)
T. Kalfhaus, M. Schneider, B. Ruttert, D. Sebold, et al.
Repair of Ni-based single-crystal superalloys using vacuum plasma spray. Materials and Design, 168, 107656, (2019)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann
Optimized parallel simulations of analytic bond-order potentials on hybrid shared/distributed memory with MPI and OpenMP. International Journal of High Performance Computing Applications, 33, 227-241, (2019)
N. Wang, T. Hammerschmidt, J. Rogal, R. Drautz
Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion. Physical Review B, 99, 094402, (2019)
A. Ferrari, P. Kadletz, T. Chakraborty, K.-Y. Liao, et al.
Reconciling experimental and theoretical data in the structural analysis of Ti-Ta shape memory alloys. Shape Memory and Superelasticity, 5, 6-15, (2019)
A. Ferrari, D. Sangiovanni, J. Rogal, R. Drautz
First-principles characterization of reversible martensitic transformations. Physical Review B, 99, 094107, (2019)
T. Hammerschmidt, B. Seiser, M. Ford, A. Ladines, et al.
BOPfox program for tight-binding and analytic bond-order potential calculations. Computer Physics Communications, 235, 221-233, (2019)
R. Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 99, 014104, (2019)
Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, R. Drautz
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019)
M. Grabowski, J. Rogal, R. Drautz
Kinetic Monte Carlo simulations of vacancy diffusion in nondilute Ni-X (X = Re, W, Ta) alloys. Physical Review Materials, 2, 123403, (2018)
J. Jenke, A. Subramanyam, M. Densow, T. Hammerschmidt, et al.
Electronic structure based descriptor for characterizing local atomic environments. Physical Review B, 98, 144102, (2018)
J. Möller, M. Mrovec, I. Bleskov, J. Neugebauer, et al.
{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials, 2, 093606, (2018)
M. Markl, A. Müller, N. Ritter, M. Hofmeister, et al.
Development of single-crystal Ni-base superalloys based on multi-criteria numerical optimization and efficient use of refractory elements. Metallurgical and Materials Transactions A, 49, 4134-4145, (2018)
A. Ferrari, A. Paulsen, J. Frenzel, J. Rogal, et al.
Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys. Physical Review Materials, 2, 073609, (2018)
J. Albina, A. Marusczyk, T. Hammerschmidt, T. Eckl, R. Drautz
Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations. Journal of Materials Chemistry A, 6, 5687-5694, (2018)
J. Wang, G. Madsen, R. Drautz
Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study. Modelling and simulation in materials science and engineering, 26, 025008, (2018)
T. Hammerschmidt, A. Bialon, R. Drautz
Structure map including off-stoichiometric and ternary sp-d-valent compounds. Modelling and Simulation in Materials Science and Engineering, 25, 074002, (2017)
A. Marusczyk, J. Albina, T. Hammerschmidt, R. Drautz, et al.
Oxygen activity and peroxide formation as charge compensation mechanisms in Li₂MnO₃. Journal of Materials Chemistry A, 5, 15183-15190, (2017)
D. Naujoks, Y. M. Eggeler, P. Hallensleben, J. Frenzel, et al.
Identification of a ternary μ-phase in the Co-Ti-W system – An advanced correlative thin-film and bulk combinatorial materials investigation. Acta Materialia, 138, 100-110, (2017)
T. Schablitzki, J. Rogal, R. Drautz
A kinetic Monte Carlo approach to diffusion-controlled thermal desorption spectroscopy. Philosophical Transactions of The Royal Society A, 375, 20160404, (2017)
G. Díaz Leines, R. Drautz, J. Rogal
Atomistic insight into the non-classical nucleation mechanism during solidification in Ni. The Journal of Chemical Physics, 146, 154702, (2017)
A. Ladines, R. Drautz, T. Hammerschmidt
Ab-initio study of C and N point defects in the C14-Fe2Nb phase. Journal of Alloys and Compounds, 693, 1315-1322, (2017)
B. Konkena, J. Masa, A. J. Botz, I. Sinev, et al.
Metallic NiPS₃@NiOOH core-shell heterostructures as highly efficient and stable electrocatalyst for the oxygen evolution reaction. ACS Catalysis, 7, 229–237, (2017)
T. Chakraborty, J. Rogal, R. Drautz
Unraveling the composition dependence of the martensitic transformation temperature: A first-principles study of Ti-Ta alloys. Physical Review B, 94, 224104, (2016)
D. Sopu, J. Rogal, R. Drautz
Thermodynamic and kinetic solid-liquid interface properties from transition path sampling. The Journal of Chemical Physics, 145, 244703, (2016)
T. Hammerschmidt, J. Koßmann, C. Zenk, S. Neumeier, et al.
The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys. Superalloys 2016: Proceedings of the 13th International Symposium on Superalloys, 89-96, (2016)
J. Wang, R. Janisch, G. Madsen, R. Drautz
First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries. Acta Materialia, 115, 259-268, (2016)
O. Shchyglo, T. Hammerschmidt, M. Čák, R. Drautz, I. Steinbach
Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel. Materials, 9, 669, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann
Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016)
A. Bialon, T. Hammerschmidt, R. Drautz
Three-parameter crystal-structure prediction for sp-d‐valent compounds. Chemistry of Materials, 28, 2550-2556, (2016)
S. Neumeier, H. U. Rehman, J. Neuner, C. Zenk, et al.
Diffusion of solutes in fcc cobalt investigated by diffusion couples and first principles kinetic Monte Carlo. Acta Materialia, 106, 304-312, (2016)
I. Lopez-Galilea, J. Koßmann, A. Kostka, R. Drautz, et al.
The thermal stability of topologically close-packed phases in the single-crystal Ni-base superalloy ERBO/1. Journal of Materials Science, 51, 2653-2664, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser, R. Drautz, G. Sutmann
Complexity analysis of simulations with analytic bond-order potentials. Modelling and Simulation in Materials Science and Engineering, 24, 025008, (2016)
T. Hammerschmidt, A. Ladines, J. Koßmann, R. Drautz
Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases. Crystals, 6, 18, (2016)
J. Duncan, A. Harjunmaa, R. Terrell, R. Drautz, et al.
Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations. Physical Review Letters, 116, 035701, (2016)
J. Koßmann, T. Hammerschmidt, S. Maisel, S. Müller, R. Drautz
Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1₂-Co₃Al. Intermetallics, 64, 44-50, (2015)
R. Drautz, T. Hammerschmidt, M. Čák, D. Pettifor
Bond-order potentials: Derivation and parameterization for refractory elements. Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)
J. Koßmann, C. H. Zenk, I. Lopez-Galilea, S. Neumeier, et al.
Microsegregation and precipitates of an as-cast Co-based superalloy - microstructural characterization and phase stability modelling. Journal of Materials Science, 50, 6329-6338, (2015)
J. Frenzel, A. Wieczorek, I. Opahle, B. Maaß, et al.
On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys. Acta Materialia, 90, 213-231, (2015)
A. Ladines, T. Hammerschmidt, R. Drautz
Structural stability of Fe-based topologically close-packed phases. Intermetallics, 59, 59-67, (2015)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, G. Sutmann
Parallel bond order potentials for materials science simulations. Proceedings of the 4^th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering, (2015)
T. Chakraborty, J. Rogal, R. Drautz
Martensitic transformation between competing phases in Ti-Ta alloys: A solid-state nudged elastic band study. Journal of Physics: Condensed Matter, 27, 115401, (2015)
J. Gehrmann, D. Pettifor, A. Kolmogorov, M. Reese, et al.
Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems. Physical Review B, 91, 054109, (2015)
M. Ford, D. Pettifor, R. Drautz
Non-collinear magnetism with analytic bond-order potentials. Journal of Physics: Condensed Matter, 27, 086002, (2015)
P. Wollgramm, H. Buck, K. Neuking, A. B. Parsa, et al.
On the role of Re in the stress and temperature dependence of creep of Ni-base single crystal superalloys. Materials Science and Engineering A, 628, 382-395, (2015)
X. Zhang, T. Hickel, J. Rogal, S. Fähler, et al.
Structural transformations among austenite, ferrite and cementite in Fe-C alloys: A unified theory based on ab initio simulations. Acta Materialia, 99, 281-289, (2015)
S. Schuwalow, J. Rogal, R. Drautz
Vacancy mobility and interaction with transition metal solutes in Ni. Journal of Physics: Condensed Matter, 26, 485014, (2014)
M. Ford, R. Drautz, T. Hammerschmidt, D. Pettifor
Convergence of an analytic bond-order potential for collinear magnetism in Fe. Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014)
M. Čák, T. Hammerschmidt, J. Rogal, V. Vitek, R. Drautz
Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W. Journal of Physics: Condensed Matter, 26, 195501, (2014)
J. Drain, R. Drautz, D. Pettifor
Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin. Physical Review B, 89, 134102, (2014)
R. Drautz, I. Steinbach
Applications of scale-bridging to computational materials design. Modelling and Simulation in Materials Science and Engineering, 22, 030201, (2014)
N. Hatcher, G. Madsen, R. Drautz
Parameterized electronic description of carbon cohesion in iron grain boundaries. Journal of Physics: Condensed Matter, 26, 145502, (2014)
M. Palumbo, S. Fries, T. Hammerschmidt, T. Abe, et al.
First-principles-based phase diagrams and thermodynamic properties of TCP phases in Re-X systems (X = Ta, V, W). Computational Materials Science, 81, 433-445, (2014)
T. Hammerschmidt, A. Bialon, D. Pettifor, R. Drautz
Topologically close-packed phases in binary transition-metal compounds: matching high-throughput ab initio calculations to an empirical structure map. New Journal of Physics, 15, 115016, (2013)
I. Opahle, A. Parma, E. McEniry, R. Drautz, G. Madsen
High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15, 105010, (2013)
H. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt
High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
T. Schablitzki, J. Rogal, R. Drautz
Topological fingerprints for intermetallic compounds for the automated classification of atomistic simulation data. Modelling and Simulation in Materials Science and Engineering, 21, 075008, (2013)
A. Katre, R. Drautz, G. Madsen
Modelling the lattice dynamics in Si_xGe_1-x alloys. Journal of Physics: Condensed Matter, 25, 365403, (2013)
M. Čák, T. Hammerschmidt, R. Drautz
Comparison of analytic and numerical bond-order potentials for W and Mo. Journal of Physics: Condensed Matter, 25, 265002, (2013)
B. Seiser, D. Pettifor, R. Drautz
Analytic bond-order potential expansion of recursion-based methods. Physical Review B, 87, 094105, (2013)
A. Bialon, T. Hammerschmidt, R. Drautz
Ab initio study of boron in α-iron: migration barriers and interaction with point defects. Physical Review B, 87, 104109, (2013)
E. McEniry, R. Drautz, G. Madsen
Environmental tight-binding modelling of nickel and cobalt clusters. Journal of Physics: Condensed Matter , 25, 115502, (2013)
D. Pettifor, B. Seiser, R. Margine, A. Kolmogorov, R. Drautz
Size versus electronic factors in transition metal carbide and TCP phase stability. Philosophical Magazine, 93, 3907-3924, (2013)
H. Hajiyani, U. Preiss, R. Drautz, T. Hammerschmidt
High-throughput ab initio screening of binary solid solutions in olivine phosphates for Li-ion battery cathodes. Modelling and Simulation in Materials Science and Engineering, 21, 074004, (2013)
D. Psiachos, T. Hammerschmidt, R. Drautz
Ab-initio study of the interaction of H with substitutional solute atoms in alpha-Fe: trends across the transition-metal series. Computational Materials Science, 65, 235-238, (2012)
T. Klaver, G. Madsen, R. Drautz
A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes. Intermetallics, 31, 137-144, (2012)
I. Opahle, G. Madsen, R. Drautz
High throughput density functional investigations of the stability, electronic structure and thermoelectric properties of binary silicides. Physical Chemistry Chemical Physics, 14, 16197–16202, (2012)
Y. Du, J. Rogal, R. Drautz
Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study. Physical Review B, 86, 174110, (2012)
N. Hatcher, G. Madsen, R. Drautz
DFT-based tight-binding modeling of iron-carbon. Physical Review B, 86, 155115, (2012)
T. Hammerschmidt, B. Seiser, M. Čák, R. Drautz, D. Pettifor
Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure. Superalloys 2012, 135-142, (2012)
B. Seiser, T. Hammerschmidt, R. Drautz, D. Pettifor
TCP phase stability in Ni-based superalloys. Proceedings of NATO STO MP AVT 187 'Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments.', (2012)
R. Drautz, D. Pettifor
Valence-dependent analytic bond-order potential for magnetic transition metals. Physical Review B, 84, 214114, (2011)
R. Margine, A. Kolmogorov, M. Reese, M. Mrovec, et al.
Development of orthogonal tight-binding models for Ti-C and Ti-N systems. Physical Review B, 84, 155120, (2011)
Y. Du, L. Ismer, J. Rogal, T. Hickel, et al.
First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe. Physical Review B, 84, 144121, (2011)
E. McEniry, G. Madsen, J. Drain, R. Drautz
Tight-binding simulation of transition-metal alloys. Journal of Physics: Condensed Matter, 23, 276004, (2011)
D. Psiachos, T. Hammerschmidt, R. Drautz
Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials. Acta Materialia, 59, 4255-4263, (2011)
B. Seiser, T. Hammerschmidt, A. Kolmogorov, R. Drautz, D. Pettifor
Theory of structural trends within 4d and 5d transition metal topologically close-packed phases. Physical Review B, 83, 224116, (2011)
T. Hammerschmidt, G. Madsen, J. Rogal, R. Drautz
From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
G. Madsen, E. McEniry, R. Drautz
Optimized orthogonal tight-binding basis: Application to iron. Physical Review B, 83, 184119, (2011)
A. Bialon, T. Hammerschmidt, R. Drautz, S. Shah, et al.
Possible routes for synthesis of new boron-rich Fe-B and Fe_1-xCr_xB₄ compounds. Applied Physics Letters, 98, 081901-(1-3), (2011)
E. Hristova, R. Janisch, R. Drautz, A. Hartmaier
Solubility of carbon in α-iron under volumetric strain and close to the Σ5(310)[001] grain boundary: Comparison of DFT and empirical potential methods. Computational Materials Science, 50, 1088-1096, (2011)
T. Böhme, T. Hammerschmidt, R. Drautz, T. Pretorius
Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011)
B. Seiser, R. Drautz, D. Pettifor
TCP phase predictions in Ni-based superalloys: Structure maps revisited. Acta Materialia, 59, 749-763, (2011)
A. N. Kolmogorov, S. Shah, E. R. Margine, A. Bialon, et al.
New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010)
H.R. Chauke, B. Minisini, R. Drautz, D. Nguyen-Manh, et al.
Theoretical investigation of the Pt₃Al ground state. Intermetallics, 18, 417-421, (2010)
T. Hammerschmidt, R. Drautz, D. G. Pettifor
Atomistic modelling of materials with bond-order potentials. International Journal of Materials Research, 100, 1479-1487, (2009)
T. Hammerschmidt, R. Drautz
Bond-order potentials for bridging the electronic to atomistic modelling hierarchies. Multiscale Simulation Methods in Molecular Science, 229-246, (2009)
T. Qin, R. Drautz, D. G. Pettifor
Binding-energy relations and equations of state for the 4d and 5d transition metals. Physical Review B, 78, 214108,1-12, (2008)
T. Qin, R. Drautz, D. G. Pettifor
Equation of state for transition metals. Physical Review B, 77, 220103,1-4, (2008)
T. Hammerschmidt, B. Seiser, R. Drautz, D. G. Pettifor
Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations. Superalloys, 847-853, (2008)
O. Shchyglo, A. Díaz-Ortiz, A. Udyansky, V. N. Bugaev, et al.
Theory of size mismatched alloy systems: many-body Kanzaki forces. Journal of Pysics: Condensed Matter , 20, 045207,1-9, (2008)
A. N. Kolmogorov, R. Drautz, D. G. Pettifor
Ab initio modeling of Li-B-H boron-chain alloys for hydrogen storage applications. Physical Review B, 76, 184102,1-5, (2007)
A. Díaz-Ortiz, H. Dosch, R. Drautz
Cluster expansions in multicomponent systems: precise expansions from noisy databases. Journal of Physics: Condensed Matter , 19, 406206,1-19, (2007)
B. A. Gillespie, X. W. Zhou, D. A. Murdick, H. N. G. Wadley, et al.
Bond-order potential for silicon. Physical Review B, 75, 155207,1-10, (2007)
M. Y. Lavrentiev, R. Drautz, D. Nguyen-Manh, T. P. C. Klaver, S. L. Dudarev
Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system. Physical Review B , 75, 014208,1-12, (2007)
M. Y. Lavrentiev, D. Nguyen-Manh, R. Drautz, P. Klaver, S. L. Dudarev
Monte Carlo simulations of Fe-Cr solid solution. Journal of Computer-Aided Materials Design , 14 Suppl.1, 203-209 , (2007)
X. W. Zhou, D. A. Murdick, B. Gillespie, J. J. Quan, et al.
Atomic assembly of thin film materials. 5th International Conference on Processing and Manufacturing of Advanced Materials Vancouver, CANADA, JUL 04-08, 2006 Minerals, Met & Mat Soc , 539-543, 3528-3533, (2007)
M. Finnis, R. Drautz
Modelling electrons and atoms for materials science - Foreword. Progress in Materials Science, 52, 131-132, (2007)
R. Drautz, X. W. Zhou, D. A. Murdick, B. Gillespie, et al.
Analytic bond-order potentials for modelling the growth of semiconductor thin films. Progress in Materials Science, 52, 196-229, (2007)
R. Drautz, D. G. Pettifor
Valence-dependent analytic bond-order potential for transition metals. Physical Review B , 74, 174117,1-14, (2006)
T. P. C. Klaver, R. Drautz, M. W. Finnis
Magnetism and thermodynamics of defect-free Fe-Cr alloys. Physical Review B , 74, 094435, 1-11, (2006)
A. Díaz-Ortiz, R. Drautz, M. Fähnle, H. Dosch, J. M. Sanchez
Structure and magnetism in bcc-based iron-cobalt alloys. Physical Review B , 73, 224208,1-15, (2006)
R. Drautz, A. Díaz-Ortiz
Obtaining cluster expansion coefficients in ab initio thermodynamics of multicomponent lattice-gas systems. Physical Review B, 73, 224207,1-5, (2006)
D. A. Murdick, X. W. Zhou, H. N. G. Wadley, D. Nguyen-Manh, et al.
Analytic bond-order potential for the gallium arsenide system. Physical Review B, 73, 045206,1-20, (2006)
M. Y. Lavrentiev, C. Nguyen-Manh, R. Drautz, T. P. C. Klaver, S. L. Dudarev
Cluster expansion-based Monte Carlo simulations of Fe-Cr solid solutions. Proceedings of the third international conference: Multiscale Materials Modeling, 18. - 22. September 2006, 744-747, (2006)
R. Drautz, M. Fähnle
On the pair-potential modelling of alloy surfaces. Surface Science , 585, 108-112, (2005)
M. Fähnle, R. Drautz, R. Lechermann, R. Singer, et al.
Thermodynamic properties from ab-initio calculations: New theoretical developments, and applications to various materials systems. Physica Status Soldi B - Basic Solid State Physics, 242, 1159-1173 , (2005)
R. Drautz, M. Fahnle
Parametrization of the magnetic energy at the atomic level. Physical Review B , 72, 212405, (2005)
H. Reichert, A. Schöps, I. B. Ramsteiner, V. N. Bugaev, et al.
Competition between order and phase separation in Au-Ni. Physical Review Letters , 95, 235703, (2005)
M. Fähnle, R. Drautz, R. Singer, D. Steiauf, D. V. Berkov
A fast ab initio approach to the simulation of spin dynamics. Computational Materials Science, 32, 118-122 , (2005)
C. A. Murdick, X,. W. Zhou, H. N. G. Wadley, R. Drautz, D. G. Pettifor
Molecular dynamics simulation of GaAs molecular beam epitaxy. Materials Research Society Symposium Proceedings, 895E, JJ 9.7, (2005)
R. Drautz, D. A. Murdick, D. Nguyen-Manh, X. W. Zhou, et al.
Analytic bond-order potential for predicting structural trends across the sp-valent elements. Physical Review B , 72, 144105 , (2005)
M. Fähnle, R. Drautz, F. Lechermann, R. Singer, et al.
First-principles atomistic modeling of ordering phenomena and phase diagrams. TMS Letters, 2, 7-8, (2005)
O. Shchyglo, V. N. Bugaev, R. Drautz, A. Udyansky, et al.
Topological k-space refinement of the configurational energy of alloys. Physical Review B , 72, 140201 , (2005)
R. Singer, R. Drautz, M. Fähnle
Two prototypes of metal adatom configurations on Mo(112): an ab initio study for Li and Co. Surface Science, 559, 241-248, (2004)
A. Diaz-Ortiz, R. Drautz, M. Fähnle, H. Dosch
First-principles modeling of magnetism and phase equilibria in binary alloys. Journal of Alloys and Compounds , 369 , 27-32 , (2004)
R. Drautz, A. Diaz-Ortiz, M. Fähnle, H. Dosch
Binary construction principle for alloys discovered. Research Vistas of the Max-Planck-Society, 38, (2004)
A. Diaz-Ortiz, R. Drautz, M. Fähnle, H. Dosch
First-principles study of the interplay between magnetism and phase equilibria in Fe-Co alloys. Journal of Magnetism and Magnetic Materials, 272 , 780-782, (2004)
R. Drautz, D. Nguyen-Manh, D. A. Murdick, X. W. Zhou, et al.
Interatomic bond-order potentials and cluster expansions. TMS Letters, 1, 31, (2004)
R. Drautz, D. Nguyen-Manh, D. Murdick, X. Zhou, et al.
Analytic bond-order potentials for modeling the growth of semiconductor films. Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials" held in Acireale, Sicily, Italy, May 30-June 4, III, 231, (2004)
R. Drautz, M. Fähnle, J. M Sanchez
General relations between many-body potentials and cluster expansions in multicomponent systems. ournal of Physics - Condensed Matter, 16, 3843-3852 , (2004)
R. Drautz, M. Fähnle
Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy. Physical Review B , 69, 104404 , (2004)
R. Drautz, A. Diaz-Ortiz, M. Fähnle, H. Dosch
Ordering and magnetism in Fe-Co: Dense sequence of ground-state structures. Physical Review Letters, 93, 067202, (2004)
R. Drautz, I. Schulz, F. Lechermann, M. Fähnle
Ab-initio statistical mechanics for ordered compounds: single-defect theory vs. cluster-expansion techniques. PhysicaStatus Soldi B-Basic Research, 240 , 37-44, (2003)
R. Drautz, R. Singer, M. Fähnle
Cluster expansion technique: An efficient tool to search for ground-state configurations of adatoms on plane surfaces. Physical Review B , 67, 035418 , (2003)
R. Drautz, B. Meyer, M. Fähnle
The six-jump diffusion cycles in B2-compounds. Diffusions in Materials: DIMAT2000, PTS 1 & 2, 194-1 , 417-422 , (2001)
R. Drautz, H. Reichert, M. Fähnle, H. Dosch, J. M. Sanchez
Spontaneous L1(2) order at Ni90Al10(110) surfaces: An X-ray and first-principles-calculation study. Physical Review Letters, 87 , 236102 P, (2001)
R. Drautz, M. Fähnle
The six-jump diffusion cycles in B2 compounds revisited. Acta Materialia, 47, 2437-2447 , (1999)

Talks and Posters

30.03.2023
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz
Atomic cluster expansion: training a transferable water interatomic potential from the local atomic environments of ice
DPG Spring Meeting of the Condeensed Matter Section 2023, TU Dresden, Germany
26.03.2023
Ralf Drautz
A very brief introduction to machine learning interatomic potentials
Hands-on tutorial on workflows for materials science simulation, DPG Spring Meeting, Dresden, Germany
09.03.2023
Ralf Drautz
Atomic cluster expansion for learning the interaction between atoms invited
RESOLV Klausurtagung 2023, Harsewinkel, Germany
07.02.2023
Ralf Drautz
Atomic cluster expansion fundamentals
Workshop on development, validation and application of Atomic Cluster Expansion (ACE) models, Ruhr-Universität Bochum, Germany
04.11.2022
Ralf Drautz
ACE of spades invited
Festkolloquium Computergestützte Materialwissenschaft: Von der virtuellen Realität zu experimentellen Fakten, TU Darmstadt, Germany
28.10.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Atomic cluster expansion for quantum-accurate simulations for carbon
5th Young Material Researchers day, Ruhr-Universität Bochum, Germany
11.10.2022
Ralf Drautz
From DFT to ACE invited
CECAM Flagship Workshop: Charting large materials dataspaces: AI methods and scalability, Grenoble, France (online)
07.09.2022
Yanyan Liang, Matous Mrovec, Yury Lysogorskiy, Ralf Drautz
Atomic cluster expansion for the Ag-Pd system
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany
07.09.2022
Eslam Ibrahim, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Atomic cluster expansion: a universal machine learning potential for magnesium
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany
06.09.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Transferable atomic cluster expansion potential for carbon
DPG Meeting of the Condensed Matter Section 2022, Universität Regensburg, Germany
01.09.2022
Ralf Drautz
Atomic cluster expansion for accurate and fast interatomic potentials invited
AFLOW Seminar, Duke University, USA (online)
29.08.2022
Yury Lysogorskiy, Anton Bochkarev, Matteo Rinaldi, Minaam Qamar, et al.
Atomic cluster expansion for materials modeling invited
Materials Chain International Conference on Future Energy Materials and Systems 2022, Ruhr-Universität Bochum, Germany
25.08.2022
Thomas Hammerschmidt, Mariano Forti, Alesya Burakovskaya, Ralf Drautz
Atomic-environment descriptors with domain-knowledge of the interatomic bond
Psi-k 2022, Lausanne, Switzerland
24.08.2022
Yury Lysogorskiy, Anton Bochkarev, Matous Mrovec, Ralf Drautz
Active learning strategies for atomic cluster expansion (ACE) models
Psi-k 2022, Lausanne, Switzerland
24.08.2022
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials
Psi-k Conference, Lausanne, France
11.07.2022
Ralf Drautz
Atomic cluster expansion: some lessions learned from Francois Ducastelle invited
Journée François Ducastelle, École des Mines de Paris, France
08.06.2022
Ralf Drautz
Atomic interactions - classical to machine learning interatomic potentials
From Electrons to Phase Diagrams Workshop, Ruhr-Universität Bochum, Germany
02.06.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Modelling nano-scale carbon materials with quantum accuracy
SurMat Retreat, Akademie Biggesee, Attendorn, Germany
24.05.2022
Ralf Drautz
Atomic cluster expansion for fast and accurate interatomic potentials invited
Machine Learning in Chemical and Materials Sciences Center for Nonlinear Studies, Los Alamos National Laboratory, USA (online)
11.05.2022
Ralf Drautz
Atomic cluster expansion for fast and accurate interatomic potentials invited
Theoretical Chemistry Colloquium, Ruhr-Universität Bochum, Germany
13.04.2022
Ralf Drautz
Atomic cluster expansion and application to modelling of materials invited
BiGmax Workshop 2022, Ruhr-Universität Bochum, Germany
01.04.2022
Ralf Drautz
ACE of spades invited
School of Physics / CRANN, Trinity College Dublin, Irland (online)
01.04.2022
Ralf Drautz
ACE of spades invited
Physics Division at Lawrence Livermore National Laboratory, USA (online)
23.03.2022
Minaam Qamar, Matous Mrovec, Yury Lysogorskiy, Anton Bochkarev, Ralf Drautz
Parametrization of atomic cluster expansion potential for carbon
International ACE Seminar, online event
18.03.2022
Ralf Drautz
Automated parameterization of the atomic cluster expansion for predicting phase stability and mechanical properties invited
APS March Meeting, Chicago, USA
16.03.2022
Ralf Drautz
Atomic cluster expansion as a platform for constructing atomic scale models invited
APS March Meeting, Chicago, USA
09.03.2022
Ralf Drautz
ACE of spades invited
CSRI - Sandia National Laboratories, USA
08.03.2022
Ralf Drautz
ACE of spades invited
Los Alamos National Laboratoy, USA
28.02.2022
Ralf Drautz
ACE of spades invited
Hume-Rothery symposium on connecting macroscopic materials properties to their underlying electronic structure: the role of theory, computation, and experiment, TMS, Anaheim, USA
06.12.2021
Isabel Pietka, Ralf Drautz, Thomas Hammerschmidt
Partitioning of transition metals to the γ and γ’ phase of Co-based superalloys
4th Young Material Researchers' day, Bochum, Germany
08.11.2021
Ralf Drautz
Atomic cluster expansion for bridging from electrons to materials properties invited
EPFL Materials Science and Engineering Seminar Series, Lausanne, France (online)
01.11.2021
Isabel Pietka, Mariano Forti, Aparna Subramanyam, Alesya Burakovskaya, et al.
Modelling of extended defects in superalloys
Young Researchers Meeting, Kloster Irsee, Germany
26.10.2021
Ralf Drautz
Atomic cluster expansion for bridging from electrons to materials properties invited
NHR Atomistic Simulation Center Inauguration Symposium, Erlangen, Germany (online)
16.09.2021
Sergei Starikov, Daria Smirnova, Tapaswani Pradhan, Matous Mrovec, Ralf Drautz
Atomistic study of hydrogen behavior in Fe in presence of crystal defects
EUROMAT 2021, Graz, Austria, online event
15.09.2021
Anton Bochkarev, Antoine Kraych, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Automated parameterization of the atomic cluster expansion
EUROMAT 2021, Graz, Austria, online event
15.09.2021
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials invited
EUROMAT 2021 (online)
13.09.2021
Antoine Kraych, Anton Bochkarev, Yury Lysogorskiy, Matous Mrovec, Ralf Drautz
Investigation of tungsten plasticity using atomic cluster expansion
EUROMAT 2021, Graz, Austria, online event
29.06.2021
Sergei Starikov, Daria Smirnova, Matous Mrovec, Ralf Drautz
Atomistic simulation of bulk and grain boundary diffusion in iron
17th International Conference on Diffusion in Solids and Liquids, Malta, online event
11.06.2021
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials invited
University of Twente, Groningen, The Netherlands (online)
08.06.2021
Thomas Hammerschmidt, Alvin Ladines, Aparna Subramanyam, Jan Jenke, et al.
Machine learning structural and functional properties of transparent conducting oxides
ICAMS Advanced Discussions, Bochum, Germany
01.06.2021
Matous Mrovec, Daria Smirnova, Sergei Starikov, Tapaswani Pradhan, et al.
Atomistic insights into microstructural defects and their role in H embrittlement invited
THERMEC’2021 International conference on processing & manufacturing of advanced materials, online event
06.04.2021
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Sampling structural phase transformations in tungsten
1st Virtual Workshop on Computational Materials Science, online event
19.03.2021
Yanyan Liang, Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Enhanced sampling of structural phase transformations using a neural network based path collective variable
APS March Meeting 2021, online event
11.03.2021
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials
Workflows for Atomistic Simulations Workshop, Ruhr-Universität Bochum, Germany (online)
28.01.2021
Yanyan Liang, Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al invited
CECAM Mixed-gen Webinar, Laussane, Switzerland, online event
09.10.2020
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials invited
HQS Seminars
22.09.2020
Ralf Drautz
From electrons to interatomic potentials for materials simulation invited
Autumn School on Correlated Electrons, Forschungszentrum Jülich, Germany
29.06.2020
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials invited
Modern Approaches to Coupling Scales in Materials Simulations Workshop, Technische Universität München, Germany
10.06.2020
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for interatomic potentials validation and development
Open Databases Integration for Materials Design, online event
31.01.2020
Thomas Hammerschmidt, Aparna Subramanyam, Jan Jenke, Arthur Bialon, et al.
Predicting structural stability with data mining and machine learning
Superalloy Data Science, Ruhr-Universität Bochum, Germany
12.12.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for atomistic simulations: design and case studies invited
Materials Research Meeting 2019, Yokohama, Japan
09.12.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Matous Mrovec, Ralf Drautz
Data management for atomistic simulations: design and case studies invited
Materials Integration International Workshop, National Institute for Materials Science, Tsukuba, Japan
31.10.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials invited
Department of Aerospace Engineering Mechanics, University of Minnesota, Minneapolis, USA
28.10.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials invited
Thermodynamics and Kinetics Group, NIST, Gaithersburg, USA
24.10.2019
Daria Smirnova, Yanyan Liang, Grisell Díaz Leines, Sergei Starikov, et al.
Atomistic description of self-diffusion in molybdenum
3rd German-Dutch Workshop on “Computational Materials Science", Domburg, Netherlands
21.10.2019
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Identifying a multi-dimensional reaction coordinate for the nucleation in binary Ni₃Al
3^rd German-Dutch Workshop on “Computational Materials Science", Domburg, Netherlands
16.09.2019
Yury Lysogorskiy, Alberto Ferrari, Ralf Drautz
Data-guided approach for multi-principal element alloys discovery
Theory of Complex Disorder in Materials, Linkoping, Sweden
16.09.2019
Matous Mrovec, Sergei Starikov, Ralf Drautz
Atomistic simulations of dislocations in iron-chromium alloys
Dislocations 2019, Haifa, Israel
16.09.2019
Tapaswani Pradhan, Anastasiia Kholtobina, Lorenz Romaner, Matous Mrovec, Ralf Drautz
Core structure and mobility of mixed ½ [111] dislocations in bcc metals
Dislocations 2019, Haifa, Israel
09.09.2019
Tilmann Hickel, Jan Janßen, Halil Sözen, Fritz Körmann, et al.
Ab initio simulation of finite temperature phase stabilities: concepts and application invited
HetSys Launch Event, Warwick, UK
05.08.2019
Tapaswani Pradhan, Anastasiia Kholtobina, Lorenz Romaner, Matous Mrovec, Ralf Drautz
Atomistic simulations of mixed ½[111] dislocations in bcc transition metals
The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics of Materials (ISAM4), Erlangen, Germany
05.08.2019
Matous Mrovec, Sergei Starikov, Ralf Drautz
Atomistic simulations of the iron - chromium system
The 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics of Materials (ISAM4), Erlangen, Germany
01.08.2019
Ralf Drautz
Atomistic simulations for alloy development invited
Los Alamos National Laboratory, Los Alamos, USA
05.06.2019
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Finding the reaction coordinates for crystal nucleation in Ni₃Al from transition path sampling simulations
Materials Simulation Days, Mainz, Germany
28.05.2019
Tapaswani Pradhan, Anastasiia Kholtobina, Lorenz Romaner, Matous Mrovec, Ralf Drautz
Atomistic simulations of mixed ½[111] dislocations in bcc transition metals
IMPRS-SurMat Retreat, Kreuth, Germany
27.05.2019
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Atomistic simulation of nucleation process in binary alloy Ni₃Al
IMPRS-SurMat Retreat, Kreuth, Germany
21.05.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach for the validation of interatomic potentials
ICAMS Advanced Discussions, Bochum, Germany
04.04.2019
Tilmann Hickel, Jan Janßen, Halil Sözen, Fritz Körmann, et al.
High-throughput optimization of finite temperature phase stabilities: concepts and application invited
DPG Frühjahrstagung der Sektion Kondensierte Materie, Regensburg, Germany
04.04.2019
Tapaswani Pradhan, Anastasiia Kholtobina, Lorenz Romaner, Matous Mrovec, Ralf Drautz
Atomistic simulations of mixed ½[111] dislocations in bcc transition metals
DPG Spring Meeting, Regensburg, Germany
03.04.2019
Alberto Ferrari, Davide Sangiovanni, Jutta Rogal, Ralf Drautz
An ab initio perspective on the reversible martensitic transformation in Ti-Ta shape memory alloys
DPG Spring Meeting, Regensburg, Germany
03.04.2019
Alberto Ferrari, Malte Schröder, Yury Lysogorskiy, Jutta Rogal, et al.
Parametrization of a bond-order potential for Ti
DPG Spring Meeting, Regensburg, Germany
03.04.2019
Daria Smirnova, Yanyan Liang, Grisell Díaz Leines, Sergei Starikov, et al.
Atomistic description of self-diffusion in molybdenum
DPG Spring Meeting, Regensburg, Germany
02.04.2019
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Atomistic study of nucleation and growth in Ni₃Al
DPG Spring Meeting, Regensburg, Germany
02.04.2019
Sergei Starikov, Matous Mrovec, Ralf Drautz
Atomistic simulations of bulk and grain boundary diffusion in bcc iron
DPG Spring Meeting, Regensburg, Germany
01.04.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Validation and transferability of interatomic potentials
DPG Spring Meeting, Regensburg, Germany
25.03.2019
Yury Lysogorskiy, Alberto Ferrari, Ralf Drautz
Data-driven methods for multi-principal element alloys discovery
General Meeting of DFG Priority Programme Compositionally Complex Alloys – High Entropy Alloys, KIT, Karlsruhe, Germany
01.03.2019
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data management and high-throughput workflows for atomistic simulations
Multiscale Materials Simulation and Materials Integration, Bochum, Germany
30.01.2019
Ralf Drautz
Development and validation of interatomic potentials and application to the simulation of phase transformations invited
EPFL Lausanne, Switzerland
09.01.2019
Alberto Ferrari, Davide Sangiovanni, Jutta Rogal, Ralf Drautz
First principles characterization of reversible transformations in shape memory alloys
19th International Workshop on Computational Physics and Material Science: Total Energy and Force Methods, Trieste, Italy
21.11.2018
Ralf Drautz
From electrons to properties of materials invited
8th NRW Nano Conference, Dortmund, Germany
12.11.2018
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven methods in materials modeling
2nd Materials Chain International Conference 2018, Bochum, Germany
06.11.2018
Ralf Drautz
Atomic cluster expansion for accurate and transferable interatomic potentials
ADIS Workshop, Kreuth, Germany
18.09.2018
Ralf Drautz
Analytic bond-order potentials and other developments for interatomic potentials invited
E-CAM Workshop: Improving the accuracy of ab initio predictions for materials Paris, France
18.09.2018
Ning Wang, Yury Lysogorskiy, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Using Hamiltonian Monte Carlo and machine learning to speed up sampling: Application to classical spin systems
Autumn School on Correlated Electrons DMFT: From Infinite Dimensions to Real Materials, Jülich, Germany
14.09.2018
Ralf Drautz
Blick eines atomistischen Modellierers auf das Institut für Werkstoffe invited
50 Jahre Institut für Werkstoffe Bochum, Germany
12.09.2018
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Atomistic modeling of segregation of alloying elements to twin boundaries in Ni₃Al,(Ni,Co)₃Al and Co₃(Al,W)
EuroSuperalloys, Oxford, UK
12.09.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,W,Ta) alloys
EuroSuperalloys, Oxford, UK
06.09.2018
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Ab inito study of planar defects in Ni and Co base superalloys
6th International Workshop on Co-base Superalloys, London, UK
03.09.2018
Ralf Drautz
From electrons to properties of materials invited
A*STAR AME Workshop, Singapore
03.09.2018
Thomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, et al.
Navigating chemical compound space with structure maps invited
Materials Discovery Symposium, Liverpool, UK
11.07.2018
Ralf Drautz
Analytic bond-order potentials for transition metals invited
David Pettifor Scientific Symposium, Oxford, UK
11.07.2018
Thomas Hammerschmidt, Bernhard Seiser, Arthur Bialon, Jörg Koßmann, et al.
Prediction of structural stability with structure maps invited
David Pettifor Scientific Symposium, Oxford, UK
04.07.2018
Thomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Ladines, et al.
Parameterisation and transferability of analytic bond-order potentials invited
Modern Approaches to Coupling Scales In Materials Simulations Workshop, Lenggries, Germany
27.06.2018
Thomas Hammerschmidt, Miroslav Čák, Jan Jenke, Alvin Ladines, et al.
Atomistic modelling of the structure and functional properties of technological materials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Matous Mrovec, Mohamed Hassan, Tapaswani Pradhan, Sergei Starikov, Ralf Drautz
Atomistic studies of dislocations in iron using magnetic bond order potentials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Atomistic insight into the nucleation mechanism during solidification in Ni
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Alberto Ferrari, Jutta Rogal, Ralf Drautz
Martensitic transformation in Ti-Ta: An ab-initio molecular dynamics approach
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Kinetic Monte Carlo simulations of vacancy diffusion in non-dilute Ni-X (X=Re,Ta,W) alloys
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Jan Jenke, Aparna Subramanyam, Yury Lysogorskiy, Ning Wang, et al.
Construction of structure and chemistry descriptors for machine-learning material properties
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Yanyan Liang, Jutta Rogal, Ralf Drautz
Nucleation in Ni-Al alloys: An atomistic study
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Yury Lysogorskiy, Ralf Drautz
Data-driven assessment of the transferability of effective interatomic potentials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Sarath Menon, Jutta Rogal, Ralf Drautz
Transition path sampling of homogeneous nucleation in molybdenum
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Aparna Subramanyam, Jan Jenke, Miroslav Čák, Ning Wang, et al.
Development of analytic bond-order potentials
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Minaam Qamar, Matous Mrovec, Ralf Drautz
Impurity segregation in iridium grain boundaries
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Matteo Rinaldi, Matous Mrovec, Ralf Drautz
Atomistic methods for calculation of micromagnetic parameters
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Daria Smirnova, Sergei Starikov, Matous Mrovec, Ralf Drautz
Atomistic simulation of self-diffusion in bcc metals
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Ning Wang, Thomas Hammerschmidt, Ralf Drautz
The effect of spin fluctuations and atomic vibrations on the magnetic phase transition and the dynamical stability of iron at finite temperatures
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
25.06.2018
Alberto Ferrari, Malte Schröder, Jutta Rogal, Matous Mrovec, Ralf Drautz
Development of tight-binding and bond-order potential parameterizations for titanium
10 Years ICAMS - International Symposium, Ruhr-Universität Bochum, Germany
14.06.2018
Ralf Drautz
From electrons to interatomic interactions and to properties of materials invited
Kolloquium SFB 716, Universität Stuttgart, Germany
06.06.2018
Ralf Drautz
Simplified models of the electronic structure for structural and phase stability
RUB-MISIS Workshop, Moscow, Russia
04.06.2018
Sarath Menon, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Transition path sampling of seeded nucleation during solidification in Nickel
Materials Day, Ruhr-Universität Bochum, Germany
15.05.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ab initio simulation of diffusion and segregation of alloying elements
Meeting of the SFB-TR 103, Fürth, Germany
15.05.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ab initio simulations of diffusion and segregation of alloying elements in the γ/γ'-microstructure of Ni-SX
Meeting of the SFB-TR 103, Fürth, Germany
23.04.2018
Ralf Drautz
From the atomic interaction to thermodynamic and mechanical properties of materials invited
45th International Conference on Metallurgical Coatings and Thin Films, San Diego, USA
11.04.2018
Alberto Ferrari, Jutta Rogal, Ralf Drautz
Stability of the shape memory effect and transformation temperatures in Ti-Ta-X alloys
Semestrial Meeting FOR, Kassel, Germany
29.03.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Modelling diffusion in non-dilute Ni-Re alloys: A combined kinetic Monte Carlo and cluster expansion approach invited
International Seminar series on Time Dependent Multiscale Phenomena of Materials, Tohoku University, Sendai, Japan
16.03.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Modelling diffusion in non-dilute Ni-Re alloys: A combined kinetic Monte Carlo and cluster expansion approach
DPG Spring Meeting, Berlin, Germany
15.03.2018
Alberto Ferrari, Jutta Rogal, Ralf Drautz
Stability of the shape memory effect and transformation temperatures in Ti-Ta-X alloys
DPG Spring Meeting, Berlin, Germany
15.03.2018
Sarath Menon, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Transition path sampling of seeded nucleation during solidification in Nickel
DPG Spring Meeting, Berlin, Germany
15.03.2018
Aparna Subramanyam, Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Systematic development of analytic bond-order potentials for W, Re and Os
DPG Spring Meeting, Berlin, Germany
15.03.2018
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Data-driven assessment of the transferability of effective interatomic potentials
DPG Spring Meeting, Berlin, Germany
15.05.2018
Jan Jenke, Aparna Subramanyam, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Data-driven approach to accelerate the development of bond-order-potentials
DPG Spring Meeting, Berlin, Germany
14.03.2018
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Nucleation in Ni-Al alloys: An atomistic study
DPG Spring Meeting, Berlin, Germany
12.03.2018
Ning Wang, Thomas Hammerschmidt, Ralf Drautz
Numerical simulation of spin fluctuations in materials science: Magnetic bond-order potentials and hybrid Monte Carlo
DPG Spring Meeting, Berlin, Germany
31.01.2018
Ralf Drautz
From the atomic interaction to thermodynamic and mechanical properties of materials invited
Physikalisches Kolloquium, TU Chemnitz, Germany
29.01.2018
Yanyan Liang, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Nucleation in Ni-Al alloys: An atomistic study
SurMat Retreat, Meschede, Germany
18.01.2018
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ternary Ni-Re-Va cluster expansion as a basis for kinetic Monte Carlo simulations
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria
17.01.2018
Sarath Menon, Grisell Díaz Leines, Jutta Rogal, Ralf Drautz
Transition path sampling of nucleation during solidification in metals
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria
17.01.2018
Yanyan Liang, Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Obtaining reaction coordinates of nucleation during solidification in Ni₃Al
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria
16.01.2018
Malte Schröder, Alberto Ferrari, Matous Mrovec, Ralf Drautz
Bond-order potentials for TiC: Theory and parametrization of Ti and C
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria
11.12.2017
Sarath Menon, Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Transition path sampling of seeded nucleation during solidification in nickel
RUB Materials Day, Ruhr-Universität Bochum, Germany
05.12.2017
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ternary Ni-Re-Va cluster expansion as a basis for kinetic Monte Carlo simulations
SFB-TR 103 Young Researchers Interaction Week, Irsee, Germany
05.10.2017
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of C and N point defects in Fe₂Nb C14 Laves phase
Intermetallics 2017, Bad Staffelstein, Germany
03.10.2017
Ali Zendegani, Michaela Šlapáková, Christian Leinebach, Frank Stein, et al.
Impact of magnetism on the stability of topologically close-packed (TCP) phases in Fe-Nb alloys
Intermetallics 2017, Bad Staffelstein, Germany
22.09.2017
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Planar defects in Ni and Co base superalloys
EUROMAT 2017, Thessaloniki, Greece
20.09.2017
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Construction, assessment and testing of bond-order potential for Fe-Nb
EUROMAT 2017, Thessaloniki, Greece
20.09.2017
Ralf Drautz
From density functional theory to analytic magnetic bond-order potentials and the calculation of thermodynamic properties invited
EUROMAT 2017, Thessaloniki, Greece
06.09.2017
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ternary Ni-Re-Va cluster expansion as a basis for kinetic Monte Carlo simulations
CM-ICAMS Workshop, Ebernburg, Germany
05.09.2017
Sarath Menon, Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Transition path sampling of seeded nucleation during solidification in nickel
CM-ICAMS Workshop, Ebenburg, Germany
04.09.2017
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Materials data infrastructure for potential validation and data analysis
CM-ICAMS Workshop, Ebernburg, Germany
04.09.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling of the magnetic and structural phase transition in iron using BOPs
CM-ICAMS Workshop, Ebernburg, Germany
03.07.2017
Ralf Drautz
From density functional theory to analytic magnetic bond-order potentials invited
Warwick EPSRC Symposium: Density functional theory and beyond: analysis and computation, Coventry, UK
29.06.2017
Ralf Drautz
From electrons to properties of materials invited
Colloquium Materials Modelling, IMWF, Stuttgart, Germany
17.05.2017
Ralf Drautz
Density functional theory in a nutshell invited
Doctoral Retreat of SFB 1242 Hamminkeln, Germany
09.05.2017
Thomas Hammerschmidt, Alvin Ladines, Sebastian Schreiber, Jan Jenke, et al.
High-performance computing with analytic bond-order potentials
ICAMS Advanced Discussions, Bochum, Germany
09.05.2017
Alberto Ferrari, Jutta Rogal, Ralf Drautz
Temperature dependent properties of Ti-Ta based shape memory alloys
ICAMS Advanced Discussions, Bochum, Germany
09.05.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
Sampling of the magnetic and structural phase transition in iron using bond-order potentials
SurMat Seminar, Meschede, Germany
31.03.2017
Thomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
Modelling TCP and L1₂ phase stability in multi-component alloys with structure maps
Modelling and Simulation of Superalloys 2017, Ruhr-Universität, Bochum, Germany
30.03.2017
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Atomistic insight into the nucleation mechanism during solidification in Ni
Modelling and Simulation of Superalloys 2017, Ruhr-Universität, Bochum, Germany
29.03.2017
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ab initio investigation of Re-Re interactions in Ni-base superalloys
Modelling and Simulation of Superalloys 2017, Ruhr-Universität, Bochum, Germany
22.03.2017
Alberto Ferrari, Jutta Rogal, Ralf Drautz
Effect of Al alloying on the martensitic transformation temperature in Ti-Ta shape memory alloys
DPG Spring Meeting, Dresden, Germany
21.03.2017
Yury Lysogorskiy, Thomas Hammerschmidt, Ralf Drautz
Comparing interatomic potentials for Si and Mo
DPG Spring Meeting, Dresden, Germany
21.03.2017
Maximilian Grabowski, Jutta Rogal, Ralf Drautz
Ab initio investigation of Re-Re interactions in Ni-base superalloys
DPG Spring Meeting, Dresden, Germany
20.03.2017
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling of the magnetic structure in bcc and fcc iron using bond-order potentials
DPG Spring Meeting, Dresden, Germany
20.03.2017
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Heterogeneous nucleation at prestructured seeds in Ni
DPG Spring Meeting, Dresden, Germany
20.03.2017
Aparna Subramanyam, Thomas Hammerschmidt, Ralf Drautz
Ab intio study of planar defects in Ni and Co base superalloys
DPG Spring Meeting, Dresden, Germany
01.03.2017
Matous Mrovec, Thomas Hammerschmidt, Yi-Shen Lin, Vaclav Vitek, Ralf Drautz
Validation and uncertainty assessment of bond-order potentials for transition metals
TMS Annual Meeting, San Diego, USA
28.02.2017
Thomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
Structural stability of L1₂ and TCP phases in Co-based superalloys
TMS Annual Meeting, San Diego, USA
28.02.2017
Thomas Hammerschmidt, Arthur Bialon, Jörg Koßmann, Ralf Drautz
Structural Stability of L1 2 and TCP Phases in Co-based Superalloys invited
TMS Spring Meeting, San Diego, California, USA
09.02.2017
Maximilian Grabowski, Yanyan Liang, Jutta Rogal, Ralf Drautz
Ab initio simulation of diffusion and segregation of alloying elements in the γ/γ’-microstructure of superalloys
SFB/TR103, Grainau, Germany
06.12.2016
Maximilian Grabowski, Yanyan Liang, Jutta Rogal, Ralf Drautz
Ab-initio investigation of Re-Re interactions
SFB/Transregio 103 Superalloy Single Crystals: Young Researchers Interaction Week, Irsee, Germany
28.11.2016
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Ab initio calculations for the design of novel Ti-Ta high-temperature shape memory alloys
MRS Fall Meeting, Boston, USA
28.11.2016
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Ab initio investigation of Ti-Ta high-temperature shape memory alloys
MSE 2016, Hanover, Germany
25.10.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials
Materials Day, Bochum, Germany
14.10.2016
Ralf Drautz
Intermediate models for bridging from high-throughput data to materials properties invited
8^th International Conference on Multiscale Materials Modeling, Dijon, France
13.10.2016
Thomas Hammerschmidt, Arthur Bialon, Ralf Drautz
Three-parameter crystal-structure prediction for sp-d valent compounds
8^th International Conference on Multiscale Materials Modeling, Dijon, France
13.10.2016
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Transition path sampling simulations of nucleation during solidification in nickel
8^th International Conference on Multiscale Materials Modeling, Dijon, France
11.10.2016
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
The martensitic transformation in Ti-Ta high-temperature shape memory alloy: Insight from first-principles calculations
8^th International Conference on Multiscale Materials Modeling, Dijon, France
05.10.2016
Martin Staadt, Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
From density functional theory to magnetic potentials and phase transformation kinetics
ADIS 2016, Tegernsee, Germany
04.10.2016
Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Spin dynamics with magnetic bond-order potentials
ADIS 2016, Tegernsee, Germany
03.10.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials
ADIS 2016, Tegernsee, Germany
20.09.2016
Thomas Hammerschmidt, Hamid Hajiyani, Ulrich Preiss, Sara Borhani-Haghighi, et al.
Spatially resolved modeling and characterization of (de-)intercalation in Li-ion battery materials
Final Colloquium Priority Programme 1473, Bayreuth, Germany
17.09.2016
Ralf Drautz
From electrons to materials
Max-Planck-Institut für Festkörperforschung, Stuttgart, Germany
12.09.2016
Thomas Hammerschmidt, Jörg Koßmann, Christopher Zenk, Steffen Neumeier, et al.
The role of local chemical composition for TCP phase precipitation in Ni-base and Co-base superalloys
Superalloys 2016, Seven Springs, USA
05.09.2016
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Nucleation during solidification in Ni: Novel atomistic insight from transition path sampling simulations
Nucleation: Past and Future Challenges for Experiment, Theory and Simulation, Buckinghamshire, UK
18.07.2016
Ralf Drautz
Coarse graining of the electronic structure for atomistic modelling of high-temperature materials invited
Beyond Nickel-Based Superalloys II, Cambridge, UK
27.06.2016
Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, David Pettifor, Ralf Drautz
Tight-binding parameterizations across the periodic table
Computational Materials Science Workshop, Domburg, The Netherlands
27.06.2016
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Ab initio calculations for the design of novel Ti-Ta high-temperature shape memory alloys
Computational Materials Science Workshop, Domburg, The Netherlands
27.06.2016
Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Spin dynamics with magnetic bond-order potentials
Computational Materials Science Workshop, Domburg, The Netherlands
26.06.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentials
Computational Materials Science Workshop, Domburg, The Netherlands
07.06.2016
Ralf Drautz
From electrons to properties of high-temperature materials invited
Karlsruher Werkstoffkolloquium, KIT, Karlsruhe
31.05.2016
Juliana Duncan, Ari Harjunmaa, Rye Terrel, Ralf Drautz, et al.
Capturing the kinetics of complex phase boundary migration: An adaptive kinetic Monte Carlo study
Materials Chain International Conference 2016, Bochum, Germany
30.05.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Simultaneous sampling of atomic and magnetic degrees of freedom in iron using bond-order potentials
Materials Chain International Conference 2016, Bochum, Germany
30.05.2016
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Atomistic simulations of nucleation during solidification in nickel
Materials Chain International Conference 2016, Bochum, Germany
30.05.2016
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Insight in Ti-Ta high-temperature shape memory alloys from first-principles
Materials Chain International Conference 2016, Bochum, Germany
30.05.2016
Ning Wang, Thomas Hammerschmidt, Jutta Rogal, Ralf Drautz
Spin dynamics with analytic bond-order potentials
Materials Chain International Conference 2016, Bochum, Germany
12.05.2016
Maximilian Grabowski, Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Ab initio simulation of diffusion and segregation of alloying elements in the γ/γ’-microstructure of superalloys
8^th Interaction Week of the SFB/Transregio 103 Superalloy Single Crystals, Fürth, Germany
09.05.2016
Maximilian Grabowski, Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Influence of local composition and strain on diffusion properties
8^th Interaction Week of the SFB/Transregio 103 Superalloy Single Crystals, Fürth, Germany
02.05.2016
Juliana Duncan, Ari Harjunmaa, Rye Terrel, Ralf Drautz, et al.
Capturing the kinetics of complex phase boundary migration: An adaptive kinetic Monte Carlo study
ICAMS Advanced Discussions 2016, Bochum, Germany
02.05.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling atomic and magnetic degrees of freedom in Fe using bond-order potentials
ICAMS Advanced Discussions 2016, Bochum, Germany
05.04.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Metropolis Monte Carlo sampling in Fe including atomic and magnetic degrees of freedom
SurMat Seminar, Altenkirchen, Germany
10.03.2016
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Atomistic insight into the structure and shape of growing nuclei during solidification in Ni
DPG Spring Meeting, Regensburg, Germany
10.03.2016
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Density functional theory investigation of elastic properties and martensitic transformation of Ti-Ta alloys
DPG Spring Meeting, Regensburg, Germany
09.03.2016
Jingliang Wang, Georg Madsen, Ralf Drautz
First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries
DPG Spring Meeting, Regensburg, Germany
08.03.2016
Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, David Pettifor, Ralf Drautz
Tight-binding parameterizations across the periodic table
DPG Spring Meeting, Regensburg, Germany
08.03.2016
Ning Wang, Thomas Hammerschmidt, Ralf Drautz
Wurtzite to rocksalt phase transitions in binary compounds
DPG Spring Meeting, Regensburg, Germany
07.03.2016
Martin Staadt, Jutta Rogal, Tilmann Hickel, Thomas Hammerschmidt, et al.
Sampling free energies of different phases in Fe including atomic and magnetic degrees of freedom
DPG Spring Meeting, Regensburg, Germany
01.12.2015
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Nucleation during solidification in Ni: Novel atomistic insight from transition path sampling simulations
MRS Fall Meeting 2015, Boston, USA
30.11.2015
Juliana Duncan, Ari Harjunmaa, Rye Terrell, Ralf Drautz, et al.
Capturing the kinetics of complex phase boundary migration: An adaptive kinetic Monte Carlo study
MRS Fall Meeting 2015, Boston, USA
28.10.2015
Ralf Drautz
From the electronic structure to transferable interatomic potentials invited
ESTADSM 2015, Moscow, Russia
12.10.2015
Jan Jenke, Alvin Ladines, Thomas Hammerschmidt, David Pettifor, Ralf Drautz
Tight-binding model for sp- and sd-valent dimers
Development of Next Generation Accurate Approximate DFT/B Methods, Bremen, Germany
28.09.2015
Thomas Hammerschmidt, Jörg Koßmann, Alvin Ladines, Ralf Drautz
Modelling topologically close-packed phases in superalloys and steels
Intermetallics 2015, Bad Staffelstein, Germany
22.09.2015
Ralf Drautz
Bond-order potentials: From the electronic structure to transferable interatomic potentials invited
Euromat 2015, Warsaw, Poland
09.09.2015
Ralf Drautz
Analytic bond-order potentials: From a simplified description of the electronic structure to structural stability in elements and compounds invited
PSI-k 2015, San Sebastian, Spain
07.09.2015
Thomas Hammerschmidt, Arthur Bialon, Ralf Drautz
Robust crystal-structure prediction with structure maps
PSI-k 2015, San Sebastian, Spain
07.09.2015
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Martensitic transformation in Ti-Ta: A first principles study
PSI-k 2015, San Sebastian, Spain
20.08.2015
Ralf Drautz, Ingo Opahle, Tanmoy Chakraborty, Jutta Rogal
On the effect of Ni on the martensitic transformation temperatures in near equiatomic NiTi alloys invited
20+1 Symposium, Bochum, Germany
29.07.2015
Ralf Drautz
Bond-order potentials: from the electronic structure to transferable interatomic potentials invited
Sino-German Symposium, Changchun, China
16.07.2015
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Comparing Co-based and Ni-based superalloys with density-functional theory invited
Departmental Lunch Colloquium of the Department of Materials Science and Engineering, Delft University of Technology, Delft, The Netherlands
16.07.2015
Ari Harjunmaa, Jutta Rogal, Ralf Drautz, Juliana Duncan, et al.
Capturing the kinetics of complex phase boundary migration: An adaptive kinetic Monte Carlo study
CECAM Workshop Next Generation Quantum Based Molecular Dy-Namics: Challenges and Perspectives, Bremen, Germany
15.07.2015
Ralf Drautz
Bond-order potentials: from the electronic structure to transferable interatomic potentials invited
CECAM Workshop Next Generation Quantum Based Molecular Dynamics: challenges and perspectives, Bremen, Germany
23.06.2015
Thomas Hammerschmidt, Jörg Koßmann, Ralf Drautz
Topologically close-packed phases in Co-based superalloys invited
International Workshop on Advanced Co-based Superalloys, National Institute of Standards and Technology, Gaithersburg, USA
16.06.2015
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Nucleation during solidification in Ni: Atomistic insight from transition path sampling simulations
ICAMS Advanced Discussions 2015, Bochum, Germany
11.06.2015
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Ab initio simulation of diffusion and segregation of alloying elements in the γ/γ’-microstructure of superalloys
SFB Assessment Meeting, Erlangen, Germany
21.05.2015
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Ab initio simulation of diffusion and segregation of alloying elements in the γ/γ’-microstructure of superalloys
SFB Assessment Meeting, Erlangen, Germany
27.04.2015
Martin Staadt, Jutta Rogal, Tilmann Hickel, Ralf Drautz, Jörg Neugebauer
Sampling of iron free energy using embedded atom and bond-order potentials
IMPRS-SurMat Workshop, Düsseldorf, Germany
09.04.2015
Ralf Drautz
Bond-order potentials: From the electronic structure to transferable interatomic potentials invited
Linköping University, Sweden
25.03.2015
Carlos Teijeiro Barjas, Thomas Hammerschmidt, Ralf Drautz, Godehard Sutmann
Parallel bond order potentials for materials science simulations
4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (PARENG 2015), Dubrovnik, Croatia
20.03.2015
Ingo Opahle, Georg Madsen, Ralf Drautz
Density functional and tight-binding analysis of the energy balance between L1₀ and L2₁ structures in Ni-Mn-X (X=Ga, Sn, In) Heusler alloys
DPG Spring Meeting 2015, Berlin, Germany
19.03.2015
Jingliang Wang, Georg Madsen, Ralf Drautz
First-principles and tight-binding studies of symmetrical tilt grain boundaries in bcc-Fe
DPG Spring Meeting 2015, Berlin, Germany
18.03.2015
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
First principles study of competing phases in binary Ti-Ta alloys
DPG Spring Meeting 2015, Berlin, Germany
18.03.2015
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Characterisation of transformations at disordered FeCr bcc-σ interfaces
DPG Spring Meeting 2015, Berlin, Germany
18.03.2015
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Exploring nucleation mechanisms in nickel: Novel insight from transition path sampling simulations
DPG Spring Meeting 2015, Berlin, Germany
17.03.2015
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Structure map for crystal-structure prediction of sp-d valent compounds
DPG Spring Meeting 2015, Berlin, Germany
17.03.2015
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Thermal desorption spectra from 3D materials
DPG Spring Meeting 2015, Berlin, Germany
16.03.2015
Jan-Michael Albina, Anika Marusczyk, Thomas Hammerschmidt, Ralf Drautz
Modeling the structural stability during delithiation in Li-Mn-Ni oxides from first-principles
DPG Spring Meeting 2015, Berlin, Germany
16.03.2015
Ingo Opahle, Jan Frenzel, André Wieczorek, Burkhard Maaß, et al.
Density functional investigations on the effect of Ni excess in binary Ni-Ti shape memory alloys
DPG Spring Meeting 2015, Berlin, Germany
16.03.2015
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Diffusion of solutes in Ni-based superalloys: Role of vacancies and the treatment of the non-dilute limit
DPG Spring Meeting 2015, Berlin
02.02.2015
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Ab initio simulation of diffusion and segregation of alloying elements in the γ/ γ' - microstructure of superalloys
SFB/TR103 Meeting, Badersee, Germany
20.01.2015
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential for Fe-Nb
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria
19.01.2015
Grisell Díaz Leines, Ralf Drautz, Jutta Rogal
Nucleation during solidification in Ni: Atomistic insight from transition path sampling simulations
Computational Materials Science on Complex Energy Landscapes, Kirchdorf, Austria
02.12.2014
Ingo Opahle, Georg Madsen, Ralf Drautz
Coarse grained models for large scale atomistic simulations of spin and lattice dynamics
SPP 1599 Focus Meeting A, Bielefeld, Germany
04.11.2014
Thomas Hammerschmidt, Bernhard Seiser, Alvin Ladines, Miroslav Čák, et al.
Modelling topologically close-packed phases in superalloys and steels invited
International Workshop on Advanced Materials Science, Halong, Vietnam
03.11.2014
Ralf Drautz
Bond-order potentials: from the electronic structure to million atoms simulations invited
Workshop on Force Fields: From Atoms to Materials, Jülich, Germany
28.10.2014
Ralf Drautz
Magnetic analytic bond-order potentials: application to Fe, Mn and Fe-C
Ab-initio description of iron and steel (ADIS): Multiple Impacts of Magnetism, Tegernsee, Germany
27.10.2014
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Analytic bond order potentials for Fe and Fe-C: application to screw dislocations
Ab-initio description of iron and steel (ADIS): Multiple Impacts of Magnetism, Tegernsee, Germany
07.10.2014
Jutta Rogal, Ari Harjunmaa, Ralf Drautz
Structural phase transformations in solids - atomistic insight on mechanisms and interface properties
7^th International Conference on Multiscale Materials Modeling, Berkeley, USA
02.10.2014
Ralf Drautz
Bond-order potentials: from the electronic structure to million atoms simulations invited
SES Annual Technical Meeting, West Lafayette, USA
13.09.2014
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Modelling of phase stability with density functional theory
Modelling and Simulation of Superalloys, Ruhr-Universität Bochum, Germany
01.09.2014
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Ti-Ta as a novel high temperature shape memory alloys
ICAMS Science Days, Germany
18.08.2014
Jutta Rogal, Ari Harjunmaa, Thomas Schablitzki, Ralf Drautz
Structural phase transformations in solids: Atomistic insight on mechanisms and interface properties
Energy Landscapes Symposium and Workshop, Durham, UK
17.08.2014
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Stability of different competing phases in Ti-Ta high temperature shape memory alloys
Summer School on Electronic Structure Theory and Materials Design, Lyngby, Denmark
28.07.2014
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Vacancy mobility and interaction with transition metal solutes in Ni
5^thSino-German Symposium, Bochum, Germany
28.07.2014
Jörg Koßmann, Mauro Palumbo, Thomas Hammerschmidt, Ralf Drautz, Suzana Fries
First-principles-based calculations of Al-base phase diagrams
5th Sino-German Symposium, Bochum, Germany
16.07.2014
Ralf Drautz
Phase stability and bond order potentials in complex phases invited
Compositionally Complex Alloys 2014, Munich, Germany
08.07.2014
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Solute-vacancy interaction and diffusion of selected elements in Ni-base superalloys
ICAMS Advanced Discussions, Bochum, Germany
08.07.2014
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Atomistic modelling of cathode materials for Li-ion batteries
ICAMS Advanced Discussions 2014, Bochum, Germany
26.06.2014
Thomas Hammerschmidt, Jörg Koßmann, Arthur Bialon, Mauro Palumbo, et al.
From high-throughput DFT calculations to thermodynamic functions invited
1^st International Workshop on Software Solutions for ICME, Rolduc, The Netherlands
24.06.2014
Ingo Opahle, Georg Madsen, Ralf Drautz
Coarse grained models for large scale atomistic simulations of spin and lattice dynamics
SPP 1599 Convention, Meißen, Germany
29.05.2014
Jingliang Wang, Georg Madsen, Ralf Drautz
Structure-property correlations for grain boundaries in bcc-iron
E-MRS Spring Meeting, Lille, France
13.05.2014
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Diffusion of vacancies and selected d-shell alloying elements in Ni: a DFT/kMC study
EuroSuperalloys 2014, Giens, France
12.05.2014
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Electronic properties and diffusion behavior of refractory elements in Ni-base superalloys: a combined DFT+kMC approach
EuroSuperalloys 2014, Giens, France
06.05.2014
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Influence of central d-band elements: mobility, segregation and interaction with defects
SFB/TR 103 Interaction Week, Erlangen, Germany
30.04.2014
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Atomistic modelling of phase transitions in Ti-Ta high temperature shape memory alloys
Universität Paderborn, Germany
03.04.2014
Daniel Sopu, Xueyong Pang, Jutta Rogal, Rebecca Janisch, Ralf Drautz
Comparison of transition path sampling and metadynamics for the study of solid-liquid interface properties
DPG Spring Meeting, Dresden, Germany
02.04.2014
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Solute-vacancy interaction and diffusion of selected elements in Ni-based superalloys
DPG Spring Meeting 2014, Dresden, Germany
02.04.2014
Jörg Koßmann, Thomas Hammerschmidt, Sascha Maisel, Stefan Müller, Ralf Drautz
Sublattice solubility of transition metals in L12 phases in Co-based superalloys
DPG Spring Meeting 2014, Dresden, Germany
01.04.2014
Chandan Bera, Lasse Bjerg, Ankita Katre, Georg Madsen, Ralf Drautz
Thermal conductivity of thermoelectric nano structure materials
DPG Spring Meeting 2014, Dresden, Germany
01.04.2014
Ari Harjunmaa, Jutta Rogal, Ralf Drautz, Rye Terrel, et al.
Atomistic simulations of solid-solid phase transformations in molybdenum
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
C, N and H binding energies in Fe₂Nb Laves phases
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Tanmoy Chakraborty, Jutta Rogal, Ralf Drautz
Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Thomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, et al.
Efficient implementation of analytic bond-order potentials
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Influence of magnetism on the stability of binary transition-metal compounds
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Three-dimensional structure maps for sp-d-bonded systems
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Analytic bond-order potentials for Fe and Fe-C
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Ankita Katre, Ralf Drautz, Georg Madsen
First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides
DPG Spring Meeting 2014, Dresden, Germany
31.03.2014
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Atomistic simulation of transformations at disordered FeCr bcc-σ interfaces
DPG Spring Meeting 2014, Dresden, Germany
31.03.2013
Thomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, et al.
Efficient implementation of analytic bond-order potentials
DPG Spring Meeting 2014, Dresden
25.03.2014
Alvin Ladines, Thomas Hammerschmidt, Tilmann Hickel, Jörg Neugebauer, Ralf Drautz
Trends in structural stability and bulk properties of topologically close-packed phases in Fe-transition metal systems
IMPRS-SurMat Evaluation, MPIE, Düsseldorf, Germany
19.02.2014
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Analytic bond-order potentials for Fe and Fe-C
TMS Annual Meeting and Exhibition, San Diego, USA
17.02.2014
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, David Pettifor, Ralf Drautz
Analytic bond-order potentials for dynamical simulations
TMS Annual Meeting and Exhibition, San Diego, USA
17.02.2014
Jörg Koßmann, Ralf Drautz, Thomas Hammerschmidt
Stability of TCP phases in Co-based superalloys: comparison of ab initio results with structure maps
TMS Annual Meeting and Exhibition, San Diego, USA
12.12.2013
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Quest for correlation in transformations at disordered interfaces
Chemical Compound Space Reunion Conference II, Lake Arrowhead, USA
10.12.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Sublattice solubility in Co-based superalloys: dealing with disorder in atomistic calculations
4^th Interaction Week of SFB/TR 103, Bochum, Germany
10.12.2013
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Influence of central d-band elements: mobility, segregation and interaction with defects
4^th Interaction Week SFB/TR 103, Ruhr-Universität Bochum, Germany
08.12.2013
Ari Harjunmaa, Jutta Rogal, Ralf Drautz, Rye Terrel, et al.
Adaptive kinetic Monte Carlo simulations for solid-solid phase transformations invited
Institute for Pure and Applied Mathematics, UCLA Lake Arrowhead, CA, USA
04.12.2013
Ingo Opahle, Georg Madsen, Ralf Drautz
Coarse grained models for large-scale atomistic simulations of spin and lattice dynamics
SPP 1599 Focus Meeting A "Magnetocaloric materials", Darmstadt, Germany
18.11.2013
Ankita Katre, Ralf Drautz, Georg Madsen
A DFT based model for thermal conductivity of Si_xGe_1-xalloys
Workshop on energy conservation and waste heat recovery, IPAM, UCLA, Los Angeles, USA
11.11.2013
Jörg Koßmann, Abed Breidi, Suzana Fries, Thomas Hammerschmidt, Ralf Drautz
Dealing with disorder in periodic ab initio calculations
ICAMS Advanced Discussions, Bochum, Germany
11.11.2013
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Mechanical properties of solid solution oxides and phosphates
ICAMS Advanced Discussions, Bochum, Germany
27.09.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Stability of tcp phases in Co-based superalloys
49^th Symposium on Theoretical Chemistry 2013, Erlangen, Germany
15.09.2013
Alessandro Parma, Eunan McEniry, Ingo Opahle, Georg Madsen, Ralf Drautz
Rationalizing and screening high throughput DFT calculations using systematic tight binding models
EUROMAT 2013, Sevilla, Spain
12.09.2013
Thomas Hammerschmidt, Jörg Koßmann, Ralf Drautz
Topologically close-packed phases in superalloys
EUROMAT 2013, Sevilla, Spain
12.09.2013
Ingo Opahle, Georg Madsen, Alessandro Parma, Eunan McEniry, Ralf Drautz
High-throughput density functional screening of thermoelectric materials
EUROMAT 2013, Sevilla, Spain
12.09.2013
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
High-throughput ab-initio screening of binary 3d transition-metal solid-solutions in olivine phosphates for Li-ion battery cathodes
EUROMAT 2013, Sevilla, Spain
09.09.2013
Ankita Katre, Ralf Drautz, Georg Madsen
Modelling phonons in Si_xGe_1-xalloys
Materials for sustainable energy future- Seminar Series talk, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA
08.09.2013
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Effect of C impurities on the structural stability of TCP phases in the Fe-Nb system
EUROMAT 2013, Sevilla, Spain
28.08.2013
Eunan McEniry, Georg Madsen, Ralf Drautz
Towards linear-scaling tight-binding for complex metallic alloys invited
MPIE Düsseldorf, Germany
31.07.2013
Ingo Opahle, Georg Madsen, Ralf Drautz
Coarse grained models for large scale atomistic simulations of spin and lattice dynamics
SPP 1599 Convention, Lichtenfels, Germany
23.07.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Stability of tcp phases in Co-based superalloys: results from ab intio and empirical structure maps
International workshop on advanced cobalt-base superalloys, Erlangen, Germany
10.06.2013
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Structural stability of TCP phases in the Fe-refractory element systems
MPIE-CMD Workshop, Balk, The Netherlands
10.06.2013
Ari Harjunmaa, Thomas Schablitzki, Jutta Rogal, Ralf Drautz, et al.
Adaptive kinetic Monte Carlo simulations for solid-solid phase transformations
MPIE-CMD Workshop, Balk, The Netherlands
10.06.2013
Ankita Katre, Ralf Drautz, Georg Madsen
Modelling phonons in Si_xGe_1-xalloys
MPIE-CMD Workshop, Balk, The Netherlands
04.06.2013
Thomas Hammerschmidt, Miroslav Čák, Ralf Drautz
Atomistic modelling of refractory metals with analytic bond-order potentials: Application to interfaceenergies between bcc-W and A15-W
Plansee Seminar 2013, Reutte, Austria
27.05.2013
Jörg Koßmann, Mauro Palumbo, Abed Breidi, Suzana Fries, et al.
A combined DFT and compound energy formalism study of phase stability in the Co-W system
CALPHAD XLII, San Sebastian, Spain
15.05.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic size
3^rd Interaction Week of SFB/TR 103, Erlangen, Germany
14.05.2013
Ingo Opahle, Georg Madsen, Alessandro Parma, Eunan McEniry, Ralf Drautz
High-throughput density functional screening of thermoelectric materials
2^nd International Conference on Materials for Energy - EnMat II, Karlsruhe, Germany
14.05.2013
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Influence of central d-band elements: mobility, segregation and interaction with defects
SFB/TR Interaction Week, Erlangen, Germany
08.04.2013
Chandan Bera, Georg Madsen, Ralf Drautz
Thermal transport in nano structure clathrate materials
Wilhelm und Else Heraeus Seminar on Thermal Transport at the Nanoscale, Bad Honnef, Germany
07.04.2013
Ankita Katre, Ralf Drautz, Georg Madsen
Modelling phonons in Si_xGe_1-x alloys
Physikzentrum Bad Honnef, Germany
14.03.2013
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Atomistic modelling of interfaces between cubic and TCP phases in FeCr
DPG Spring Meeting 2013, Regensburg, Germany
14.03.2013
Alessandro Parma, Eunan McEniry, Ingo Opahle, Georg Madsen, Ralf Drautz
Rationalizing and screening high-throughput DFT calculations using tight-binding models for transition-metal silicides compounds
DPG Spring Meeting 2013, Regensburg, Germany
13.03.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Stability of tcp phases in Co-based superalloys: comparison of ab initio results with structure maps
DPG Spring Meeting 2013, Regensburg, Germany
13.03.2013
Eunan McEniry, Georg Madsen, Ralf Drautz
Environmental linear-scaling tight-binding for multicomponent metallic alloys
DPG Spring Meeting 2013, Regensburg, Germany
13.03.2013
Ankita Katre, Georg Madsen, Ralf Drautz
Modelling phonons in Si_xGe_1-x alloy
DPG Spring Meeting 2013, Regensburg, Germany
13.03.2013
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Tight-binding scale-bridging calculations for steel research
DPG Spring Meeting 2013, Regensburg, Germany
12.03.2013
Thomas Hammerschmidt, Ralf Drautz
Stability analysis of complex phases in transition-metal alloys with analytic bond-order potentials
DPG Spring Meeting 2013 Regensburg, Germany
12.03.2013
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Polyhedron-based structure maps for pd-bonded systems
DPG Spring Meeting 2013, Regensburg, Germany
12.03.2013
Daniel Sopu, Jutta Rogal, Ralf Drautz
Studying the kinetics of solid-liquid interfaces using transition path sampling
DPG Spring Meeting 2013, Regensburg, Germany
12.03.2013
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Electronic properties and diffusion behavior of Re in Ni-based superalloys: a combined DFT+kMC approachffusion behavior of Re in Ni-based superalloys: a combined DFT+kMC approach
DPG Spring Meeting 2013, Regensburg, Germany
10.03.2013
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Structural stability of tcp phases in the Fe-Nb system
DPG Spring Meeting 2013, Regensburg, Germany
10.03.2013
Jutta Rogal, Ralf Drautz
Grain boundary free energies from the reweighted path ensemble
DPG Spring Meeting 2013, Regensburg, Germany
07.03.2012
Ralf Drautz, David Pettifor
Analytic bond-order potentials including magnetism and charge transfer for modelling steel invited
Alex Zunger Hume Rothery Award Symposium, TMS, San Antonio, USA
04.03.2013
David Pettifor, Jan Gehrmann, Bernhard Seiser, Matous Mrovec, et al.
Development of reduced tight-binding and bond-order potential models for Si-N nanocomposite coatings invited
Alex Zunger Hume Rothery Award Symposium, TMS, San Antonio, USA
04.03.2013
Ari Harjunmaa, Jutta Rogal, Ralf Drautz
AKMC simulations of complex phase interfaces in molybdenum
TMS 2013, San Antonio, USA
04.03.2013
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Tight binding understanding of carbon defects in steel
TMS 2013, San Antonio, USA
22.02.2013
Jörg Koßmann, Thomas Hammerschmidt, Ralf Drautz
Comparison of Ni- and Co-based superalloys by means of electronic structure and atomic size
Workshop on Theoretical Chemistry, Mariapfarr, Austria
10.12.2012
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Tracking DRAGONS in crystals
Chemical Compound Space Reunion, Lake Arrowhead, California, USA
27.11.2012
Ralf Drautz
Analysis of high-throughput data from simplified models of the electronic structure invited
MRS Fall Meeting, Boston, USA
26.11.2012
Eunan McEniry, Georg Madsen, Ralf Drautz
Environmental tight-binding for multicomponent metallic alloys
MRS Fall Meeting, Boston, USA
20.11.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
From density-functional theory to analytic bond-order potentials: application to topologically close-packed phases invited
Academy of Sciences of the Czech Republic, Institute of Physics of Materials, Brno, Czech Republic
20.11.2012
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for Fe and Fe-C and its application to dislocations
Materials Defects 2012 - Seminar Series talk, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA
14.11.2012
Ralf Drautz
Simplified models of the electronic structure for understanding crystal phase stability invited
Workshop on Atomistic Modelling for Industrial Product Development, Bremen, Germany
09.11.2012
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential for the simulation of complex phases in steel: the case of the Fe-Nb system
Materials Day 2012, Ruhr-Universität Bochum
19.10.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
Structural stability and interfaces of topologically close-packed phases in transition metals
MMM 2012 - 6^th International Conference on Multiscale Materials Modeling, Biopolis, Singapore
16.10.2012
Ralf Drautz
TCP phase stability in Ni-based superalloys invited
NATO STO MP AVT 187-Design, Modelling, Lifing and Validation of Advanced Materials in Extreme Military Environments, Biarritz, France
04.10.2012
Ralf Drautz
Simplified models of the electronic structure for analyzing high-throughput data invited
Conference on Harnessing the Materials Genome, Vail, Colorado, USA
25.09.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Improving the performance of Li-ion batteries by LiM_yN_(1-y)PO₄ solid solution: high-throughput calculation
MSE 2012, Darmstadt, Germany
10.09.2012
Alessandro Parma, Georg Madsen, Ralf Drautz
Charge transfer tight binding for modelling of oxides
Magnetic Tight Binding Conference, London, UK
10.09.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
Structural stability of topologically close-packed phases: understanding experimental trends in terms of the electronic structure
Superalloys 2012, Champion, USA
10.09.2012
Ralf Drautz, David Pettifor
Magnetic analytic bond-order potential for modelling iron and steel invited
Workshop on Magnetic Tight Binding, Institute of Physics, London, UK
10.09.2012
Eunan McEniry, Georg Madsen, Ralf Drautz
Towards environmental linear-scaling tight-binding modelling invited
Magnetic Tight Binding, Institute of Physics, London, UK
09.09.2012
Suzana Fries, Mauro Palumbo, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Mapping TCP multiphase stability by coupling first-priciples energetics to Gibbs thermodynamics
The 14^th International IUPAC Conference on High Temperature Materials Chemistry, University of Science and Technology, Bejing, China
04.09.2012
Alessandro Parma, Georg Madsen, Ralf Drautz
Modelling transition metal oxides with tight binding
ICAMS Scientific Retreat, Münster, Germany
04.09.2012
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Kinetics in FeCr σ-phase
ICAMS Scientific Retreat, Münster, Germany
20.08.2012
Sebastian Schreiber, Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
BOPfox interface for the openKIM project
KIM Content Carnival, Aachen, Germany
13.08.2012
Alessandro Parma, Georg Madsen, Ralf Drautz
Charge transfer tight binding for modelling of oxides
Electronic Structure Theory and Materials Design, Lyngby, Denmark
11.08.2012
Ankita Katre, Georg Madsen, Ralf Drautz
Bond-order potential for simulation of thermal conductivity
Electronic Structure Theory and Materials Design, Lyngby, Denmark
05.08.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Improving the performance of Li-ion batteries by LiM_yN_(1-y)PO₄ solid solution
Density Functional Theory and Beyond with Numeric Atom-Centered Orbitals, Berlin, Germany
17.07.2012
Jutta Rogal, Ralf Drautz
Solid‐liquid interface free energies extracted from the reweighted path ensemble
ESF‐LFUI Conference ‘Energy Landscapes’, Obergurgel, Austria
07.06.2012
Mauro Palumbo, Fritz Körmann, Tilmann Hickel, Thomas Hammerschmidt, et al.
Progress on SAPIENS thermophysical database for unaries
CALPHAD XLI 2012, Berkeley, USA
30.05.2012
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Transferable tight-binding description of the Fe-C interaction
Ab initio Description of Iron and Steel: Thermodynamics and Kinetics. International scientific seminar at Ringberg Castle, Tegernsee, Germany
22.05.2012
Sergej Schuwalow, Jutta Rogal, Ralf Drautz
Influence of central d‐band elements: mobility, segregation, and interaction with defects
SFB/TR 103 Interaction week, Erlangen, Germany
02.05.2012
Jutta Rogal, Ralf Drautz
Solid‐liquid interface free energies and structural phase transformations – atomistic approaches in rare-event systems
469. Wilhelm und Else Heraeus-Seminar "Ab-initio description of iron and steel: mechanical properties", Ringberg Castle, Tegernsee, Germany
30.04.2012
Eunan McEniry, Georg Madsen, Ralf Drautz
Beyond Slater-Koster: environmental tight-binding of nickel and cobalt
Ab initio Description of Iron and Steel: Thermodynamics and Kinetics. International scientific seminar at Ringberg Castle, Tegernsee, Germany
30.04.2012
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential simulations of dislocations: implementation of stress-tensor calculation
Ab-initio description of iron and steel: thermodynamics and kinetics. International scientific seminar at Ringberg Castle, Tegernsee, Germany
27.04.2012
Ingo Opahle, Georg Madsen, Ralf Drautz
Silicon based thermoelectric materials
ICAMS Advanced Discussions, Bochum, Germany
26.04.2012
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Boron in iron and steel: insights from density-functional theory calculations
ICAMS Advanced Discussions, Bochum, Germany
26.04.2012
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Electronic structure method development: transferable tight-binding models for steel research
ICAMS Advanced Discussions, Bochum, Germany
18.04.2012
Ralf Drautz
Simplified models of the electronic structure for predicting crystal structure stability invited
Closing Symposium of the Collaborative Research Centre SFB 558, Bochum, Germany
29.03.2012
Thomas Hammerschmidt, Miroslav Čák, Jutta Rogal, Ralf Drautz
Atomistic modelling of interfaces between cubic phases and complex phases in refractory metals
DPG Spring Meeting 2012, Berlin, Germany
28.03.2012
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Analytic bond-order potentials for bcc-transition metals
DPG Spring Meeting 2012, Berlin, Germany
28.03.2012
Ralf Drautz
Simplified models of the electronic structure for predicting crystal structure stability invited
DPG Spring Meeting 2012, Berlin, Germany
28.03.2012
Mauro Palumbo, Suzana Fries, Thomas Hammerschmidt, Ralf Drautz, et al.
SAPIENS, a DFT and experimental-based thermophysical database for pure elements
DPG Spring Meeting 2012, Berlin, Germany
27.03.2012
Alessandro Parma, Georg Madsen, Ralf Drautz
Structural and electronic properties of oxides
DPG Spring Meeting 2012, Berlin, Germany
27.03.2012
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Point-defect interactions of boron in α-Fe
DPG Spring Meeting 2012, Berlin, Germany
27.03.2012
Jutta Rogal, Ralf Drautz
Analysing reaction coordinates and free energies for phase transformations within the reweighted-path ensemble
DPG Spring Meeting 2012, Berlin, Germany
26.03.2012
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Transferable tight-binding description of the Fe-C interaction
DPG Spring Meeting 2012, Berlin, Germany
26.03.2012
Ingo Opahle, Georg Madsen, Ralf Drautz
High-throughput investigation of the thermoelectric properties of Si-based compounds
DPG Spring Meeting 2012, Berlin, Germany
26.03.2012
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Fingerprinting defects and structures in atomistic simulations
DPG Spring Meeting 2012, Berlin, Germany
26.03.2012
Eunan McEniry, Georg Madsen, Ralf Drautz
Tight-binding modelling of complex alloys: methods and challenges
DPG Spring Meeting 2012, Berlin, Germany
13.03.2012
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
High-throughput ab initio calculations of topologically close-packed phases in transition-metal alloys
TMS 2012 Annual Meeting and Exhibition, Orlando, Florida, USA
12.03.2012
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Polyhedron analysis for structure identification in atomistic simulations
TMS Annual Meeting and Exhibition, Orlando, USA
08.03.2012
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
From the electronic structure to large-scale atomistic simulations with bond-order potentials: application to topologically close-packed phases in refractory metals invited
Chimie Métallurgique des Terres Rares, Institut de Chimie et des Matériaux Paris-Est, CNRS-Université Paris, France
28.02.2012
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Transferable tight-binding description of the Fe-C interaction
APS March Meeting 2012, Boston, USA
22.02.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Electrochemical properties of LiFePO₄ : ab-initio approach
Materials with new design for improved lithium-ion batteries (WeNDeLIB), Bonn, Germany
26.01.2012
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of B in alpha-iron: diffusion barriers and interaction with point defects
1^stAustrian-German Workshop on Computational Materials Design, Kramsach, Austria
26.01.2012
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Fingerprinting structures with coordination polyhedra
1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria
24.01.2012
Alessandro Parma, Georg Madsen, Ralf Drautz
Structural and electronic properties of oxides: high-throughput results
1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria
24.01.2012
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Transferable tight-binding description of the Fe-C interaction
1^st Austrian-German workshop on Materials Design, Kramsach, Austria
23.01.2012
Hamid Hajiyani, Thomas Hammerschmidt, Ralf Drautz
Modelling the intercalation of FePO₄ for application in Li-ion battery
1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria
23.01.2012
Eunan McEniry, Georg Madsen, Ralf Drautz
Beyond Slater-Koster: tight-binding modelling of nickel
1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria.
23.01.2012
Alvin Ladines, Thomas Hammerschmidt, Ralf Drautz
Density functional theory investigation of the structural stability of topologically close-packed phases in the Fe-Nb system
1st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria
23.01.2012
Sebastian Schreiber, Thomas Hammerschmidt, Ralf Drautz
Bond-order potential simulations of dislocations: implementation of stress-tensor calculation
1^st Austrian-German Workshop on Computational Materials Design, Kramsach, Austria
07.01.2012
Thomas Hammerschmidt, Miroslav Čák, Ralf Drautz
Taking electronic-structure simulation to microscopic length scales with analytic bond-order potentials invited
International Symposium on Plasticity and its Current Applications, San Juan, Puerto Rico
01.12.2011
Georg Madsen, Eunan McEniry, Nicholas Hatcher, Ralf Drautz
Structural trends from simplified models of the electronic structure
MRS Fall Meeting, Boston, USA
18.11.2011
Ralf Drautz
Atomistische Modellierung von Werkstoffeigenschaften
DGM-Fortbildung "Modellierung und Simulation", ICAMS, Ruhr-Universität Bochum, Bochum, Germany
12.09.2011
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
From the electronic structure to large-scale atomistic simulations with bond-order potentials - application to topologically close-packed phases in refractory metals
EUROMAT 2011 - European Congress on Advanced Materials and Processes, Montpellier, France
27.07.2011
Jutta Rogal, Thomas Hammerschmidt, Georg Madsen, Ralf Drautz, et al.
Atomistic modelling of complex alloys
MTU, München, Germany
26.07.2011
Ralf Drautz
Modelling phase stability in complex alloys invited
DFG Graduate School 'Stable and Metastable Multiphase Systems for High Temperature Application', Summer School 2011, Pommersfelden, Germany
21.07.2011
Miroslav Čák, Thomas Schablitzki, Reza Darvishi Kamachali, Thomas Hammerschmidt, et al.
Vacancies from atomistic to mesoscale
ICAMS Scientific Retreat, Akademie Biggesee, Attendorn, Germany
11.07.2011
Arthur Bialon, Thomas Hammerschmidt, Aleksey Kolmogorov, Ralf Drautz
Boron in ferrite: a DFT study of phase stability of binaries and boron-defect interaction invited
Mechanics Colloquium, Bergische Universität Wuppertal, Wuppertal, Germany
07.07.2011
Nicholas Hatcher, Georg Madsen, Ralf Drautz
A tight binding approach to calculating the effects of light elements in steel
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany
07.07.2011
Yaojun Du, Jutta Rogal, Ralf Drautz
Kinetic Monte Carlo simulations of hydrogen diffusion in iron grain boundaries
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany
07.07.2011
Georg Madsen, Eunan McEniry, Nicholas Hatcher, Alessandro Parma, Ralf Drautz
Tight-binding modelling from DFT
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany
06.07.2011
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Boron-defect interactions in alpha-iron
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany
06.07.2011
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Structure analysis for complex phases
MPIE-Workshop, Akademie Biggesee, Attendorn, Germany
24.06.2011
Eunan McEniry, Georg Madsen, Ralf Drautz
Tight-binding simulation of complex metallic alloys
Thomas Young Centre, University College, London, UK
24.05.2011
Thomas Hammerschmidt, Ralf Drautz, Bernhard Seiser, Aleksey Kolmogorov, David Pettifor
Modelling TCP phase formation in Ni-based superalloys invited
CECAM Workshop Materials Informatics: Tools for Design and Discovery, CECAM-HQ, EPFL Lausanne, Switzerland
04.05.2011
Ralf Drautz
Phase stability in complex alloys invited
Materials Design in Chemical Compound Space Workshop, IPAM, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA
02.05.2011
Arthur Bialon, Elisaveta Hristova, Sankari Sampath, Arshad Tahir, et al.
Alloying with light elements
Materials Design in Chemical Compound Space Workshop, IPAM, Institute for Pure and Applied Mathematics, UCLA, Los Angeles, USA
26.04.2011
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Structure analysis for complex phases
CCS2011 Seminar Series Talk, Institute for Pure and Applied Mathematics, Los Angeles, USA
19.04.2011
Arthur Bialon, Thomas Hammerschmidt, Aleksey Kolmogorov, Ralf Drautz
DFT study of the iron-boron system: phases stability of binaries and boron-defect interaction in ferrite
CCS2011 Seminar Series Talk, Institute for Pure and Applied Mathematics, Los Angeles, USA
13.04.2011
Ralf Drautz
From quantum mechanics to materials invited
Physikalisches Kolloquium, Universität Duisburg-Essen, Duisburg, Germany
16.03.2011
Nicholas Hatcher, Georg Madsen, Ralf Drautz
Transferable tight binding description of the Fe-C interaction
DPG Spring Meeting 2011, Dresden, Germany
16.03.2011
Eunan McEniry, Georg Madsen, Ralf Drautz
Tight-binding simulation of complex metallic alloys
DPG Spring Meeting 2011, Dresden, Germany
16.03.2011
Georg Madsen, Eunan McEniry, Nicholas Hatcher, Ralf Drautz
Charge transfer and localization within a tight binding framework
DPG Spring Meeting 2011, Dresden, Germany
16.03.2011
Thomas Hammerschmidt, Bernhard Seiser, Miroslav Čák, Ralf Drautz, David Pettifor
Atomistic modelling of interfaces between cubic phases and topologically close-packed phases in refractory metals
DPG Spring Meeting 2011, Dresden, Germany
16.03.2011
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for the bcc transition metals niobium and tungsten
DPG Spring Meeting 2011, Dresden, Germany
15.03.2011
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Polyhedron analysis in complex phases
DPG Spring Meeting 2011, Dresden, Germany
15.03.2011
Thomas Hammerschmidt, Arthur Bialon, Mauro Palumbo, Suzana Fries, Ralf Drautz
Phase diagrams from ab-initio calculations: Re-W and Fe-B
DPG Spring Meeting 2011, Dresden, Germany
14.03.2011
Ralf Drautz, Christian Elsässer, Bernd Meyer
The role of electron theory in metal physics invited
DPG Spring Meeting 2011, Dresden, Germany
10.03.2011
Thomas Schablitzki, Jutta Rogal, Ralf Drautz
Adaptive kinetic Monte Carlo simulations and structure analysis for complex phases
ICAMS Advanced Discussion, Bochum, Germany
21.02.2011
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Atomistic modelling of complex phases in refractory alloys
TMS Annual Meeting 2011, San Diego, California, USA
03.02.2011
Ralf Drautz
From electrons to materials invited
Seminar Materialwissenschaften und Mathematik, Fraunhofer-Institut für Algorithmen und Wissenschaftliches Rechnen SCAI und Universität Bonn, St. Augustin, Germany
30.11.2010
Demetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
Modification of mechanical properties of alpha-iron by hydrogen
Materials Research Society (MRS) Fall Meeting 2010, Boston, USA
18.11.2010
Ralf Drautz, Thomas Pretorius
Advanced Materials Simulation am ICAMS invited
ThyssenKrupp Steel Europe Fachpresseforum Werkstoffe 2010, Essen, Germany
12.11.2010
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Modelling topologically close-packed phases in Ni-based superalloys
Superalloys Colloquium 2010, Ruhr-Universität Bochum, Germany
10.11.2010
Frederik Otto, Jan Frenzel, Ralf Drautz, Gunther Eggeler
On the influence of grain boundary crystallography and chemistry on creep cavitation in Cu-alloys
HochSchulKupferSymposium 2010, Saarbrücken, Germany
24.10.2010
Elisaveta Hristova, Rebecca Janisch, Ralf Drautz, Alexander Hartmaier
The solubility of carbon in bcc iron under volumetric strain: comparison of DFT and empirical methods
468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany
25.10.2010
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for bcc transition metals
468. Wilhelm und Else Heraeus-Seminar "Ab initio Description of Iron and Steel: Mechanical properties", Ringberg Castle, Tegernsee, Germany
07.10.2010
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Analytic bond-order potentials for modelling topologically close-packed phases in transition metals
Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany
07.10.2010
Elisaveta Hristova, Rebecca Janisch, Ralf Drautz, Alexander Hartmaier
The solubility of carbon in bcc iron under volumetric strain: comparison of DFT and empirical methods
Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany
05.10.2010
Georg Madsen, Eunan McEniry, Ralf Drautz
Tight-binding models from LCAO
Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany
05.10.2010
Eunan McEniry, Georg Madsen, Ralf Drautz
Tight-binding modelling of iron and steel
Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany
05.10.2010
Jutta Rogal, Yaojun Du, Ralf Drautz
Stability and mobility of hydrogen in the vicinity of point and extended defects in bcc-Fe
Fifth International Conference on Multiscale Materials Modeling (MMM2010), Freiburg, Germany
29.09.2010
Yaojun Du, Jutta Rogal, Ralf Drautz
First-principles study of hydrogen at grain boundaries in α-iron
ICAMS Scientific Retreat, Attendorn, Germany
29.09.2010
Arthur Bialon, Thomas Hammerschmidt, Suzana Fries, Mauro Palumbo, et al.
DFT and CALPHAD: predictive phase diagrams
ICAMS Scientific Retreat, Attendorn, Germany
29.09.2010
Eunan McEniry, Georg Madsen, Ralf Drautz
Tight-binding modelling of iron and steel
ICAMS Scientific Retreat, Attendorn, Germany
29.09.2010
Miroslav Čák, Thomas Hammerschmidt, Ralf Drautz
Bond-order potentials for bcc transition metals
ICAMS Scientific Retreat, Attendorn, Germany
24.09.2010
Ralf Drautz
From electrons to materials: effective interatomic interactions from the electronic structure invited
Fraunhofer Institut für Werkstoffmechanik, Freiburg, Germany
15.09.2010
Thomas Hammerschmidt, Bernhard Seiser, Benoit Mangili, Ralf Drautz, David Pettifor
Modelling the structural stability of topologically close-packed phases
Ψ_k (Psi-k) Conference 2010, Berlin, Germany
14.09.2010
Demetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of hydrogen interaction with transition metal impurities in alpha-iron
Ψ_k (Psi-k) 2010, Berlin, Germany
14.09.2010
Eunan McEniry, Georg Madsen, Ralf Drautz
Tight-binding modelling of interfaces in iron and steel
Ψ_k (Psi-k) 2010, Berlin, Germany
14.09.2010
Arthur Bialon, Thomas Hammerschmidt, Suzana Fries, Mauro Palumbo, et al.
CALPHAD phase diagrams from DFT calculations
Ψ_k (Psi-k) Conference 2010, Berlin, Germany
13.09.2010
Georg Madsen, Eunan McEniry, Ralf Drautz
Tight binding models for steel research
Ψ_κ(Psi-k) 2010, Berlin, Germany
12.09.2010
Yaojun Du, Jutta Rogal, Ralf Drautz
First-principles simulations of H interstitials within Σ3 and Σ5 bcc Fe grain boundaries
Ψ_k (Psi-k) Conference 2010, Berlin, Germany
12.09.2010
Jutta Rogal, Ralf Drautz
Adaptive kinetic Monte Carlo simulations of vacancy/interstitial diffusion in α-Fe
Ψ_k (Psi-k) Conference 2010, Berlin, Germany
24.07.2010
Thomas Hammerschmidt, Bernhard Seiser, Benoit Mangili, Ralf Drautz, David Pettifor
Modelling the structural stability of topologically close-packed phases with analytic bond-order potentials invited
Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
30.06.2010
Ralf Drautz
Bond-order potentials invited
Summer School on Computational Materials Science, San Sebastian, Spain
25.06.2010
Jutta Rogal, Yaojun Du, Ralf Drautz
Stability and mobility of hydrogen in the vicinity of point and extended defects in bcc-Fe
Fachausschuss Computersimulation, RWTH Aachen, Aachen, Germany
07.06.2010
Thomas Hammerschmidt, Bernhard Seiser, Jutta Rogal, Ralf Drautz, David Pettifor
Modelling topologically close-packed phases in Ni-based superalloys
International Conference on Solid-Solid Phase Transformations, PTM 2010, Avignon, France
10.06.2010
Ralf Drautz
Materials modelling for materials design invited
IWMF Colloquium, Universität Stuttgart, Germany
10.06.2010
Demetra Psiachos, Thomas Hammerschmidt, Ralf Drautz
Modification of mechanical properties of alpha-iron by hydrogen
22^nd Canadian Materials Science Conference, 2010, Waterloo, Canada
25.05.2010
Mauro Palumbo, Taichi Abe, Irina Roslyakova, Suzana Fries, et al.
A combined thermodynamic and first-principles approach to predict TCP phase formation, using the Re-W and Re-Ta systems as examples
International Conference on Superalloys and their Applications, Freiburg, Germany
06.05.2010
Ralf Drautz
Materials modelling for materials design invited
Thomas Young Centre Soiree, King’s College, London, UK
14.04.2010
Ralf Drautz, David Pettifor
Development of analytic bond-order potentials including magnetism invited
CECAM Workshop-Interatomic potentials for transition metals and their compounds, Zürich, Switzerland
01.04.2010
Ralf Drautz
Materials modeling for materials design invited
P/T Colloquium, Los Alamos National Laboratory, Los Alamos, USA
01.04.2010
Ralf Drautz
Development of analytic bond-order potentials including magnetism invited
P/T Colloquium, Los Alamos National Laboratory, Los Alamos, USA
23.03.2010
Bernhard Seiser, Thomas Hammerschmidt, Ralf Drautz, David Pettifor
New structure maps for topologically close-packed phases in Ni-based superalloys
DPG Spring Meeting 2010, Regensburg, Germany
23.03.2010
Thomas Hammerschmidt, Bernhard Seiser, Suzana Fries, Ingo Steinbach, et al.
Entropy stabilisation of topologically close-packed phases in binary transition metal alloys
DPG Spring Meeting 2010, Regensburg, Germany
22.03.2010
Jutta Rogal, Yaojun Du, Ralf Drautz
Stability and mobility of hydrogen in the vicinity of point and extended defects in bcc-Fe
DPG Spring Meeting 2010, Regensburg, Germany
22.03.2010
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Ab-initio study of structural stability of Fe-B phases
DPG Spring Meeting 2010, Regensburg, Germany
18.03.2010
Thomas Hammerschmidt, Ralf Drautz
Extending ab-initio calculations to finite temperatures
ICAMS Advanced Discussion on Current Developments, Bochum, Germany
17.03.2010
Arthur Bialon, Thomas Hammerschmidt, Ralf Drautz
Structural stability of iron-boron phases
ICAMS Advanced Discussion on Current Developments, Bochum, Germany
15.02.2010
Ralf Drautz, David Pettifor
Cluster expansions from analytic bond-order potentials invited
Didier de Fontaine - Hume Rothery Award Symposium, TMS Annual Meeting and Exhibition 2010, Seattle, USA
15.02.2010
Ralf Drautz, David Pettifor
Analytic bond-order potentials including magnetism invited
The Vasek Vitek Honorary Symposium, TMS Annual Meeting and Exhibition 2010, Seattle, USA
02.02.2010
Ralf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David Pettifor
Challenges in modelling TCP formation in Ni-based superalloys invited
Deutsches Zentrum für Luft- und Raumfahrt, Köln, Germany
26.01.2010
Thomas Hammerschmidt, Arthur Bialon, Demetra Psiachos, Ralf Drautz
Entropic stabilisation of topologically close-packed phases in binary transition metals
Computational Materials Science on Complex Energy Landscapes Workshop, Imst, Austria
11.01.2010
Ralf Drautz
Bond-order potentials: bridging the electronic to atomistic modelling hierarchies in materials science invited
Materialwissenschaftliches Kolloquium, Technische Universität Darmstadt, Darmstadt, Germany
03.12.2009
Ralf Drautz
Materialsimulation für die Entwicklung neuer Werkstoffe invited
IHK Industrieausschuss, Bochum, Germany
01.12.2009
Ralf Drautz
Bond-order potentials for bridging the electronic to atomistic modelling hierarchies in materials science invited
Fall Meeting of the Materials Research Society (MRS), Boston (MA), USA
24.09.2009
Ralf Drautz
Ein Jahr Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) invited
Vorstandssitzung Wirtschaftsvereinigung Stahl und Stahlinstitut VDEh, Düsseldorf, Germany
23.09.2009
Ralf Drautz
Materialsimulation für die Entwicklung neuer Werkstoffe invited
Werkstoffkompetenz in NRW, Werkstoffkompetenzzentrum, Rheinbach, Germany
19.09.2009
Ralf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David Pettifor
Challenges in modelling TCP formation in Ni-based superalloys invited
Workshop on Materials and Partial Differential Equations, Mathematisches Forschungsinstitut Oberwolfach, Germany
09.09.2009
Ralf Drautz, Bernhard Seiser, Thomas Hammerschmidt, David Pettifor
Recent progress in analytic bond-order potentials invited
Fifth meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam
08.09.2009
Ralf Drautz, David Pettifor
Tutorial on 'Bond-order potentials: bridging the electronic-atomistic modelling hierarchies in materials science (Part I: d-valent transition metals and magnetism)' invited
Fifth Meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam
07.09.2009
David Pettifor, Ralf Drautz
Tutorial on 'Bond-order potentials: bridging the electronic-atomistic modelling hierarchies in materials science (Part I: sp-valent materials)' invited
Fifth Meeting of the Asian Consortium on Computational Materials Science (ACCMS-5), Hanoi, Vietnam
13.08.2009
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
DFT-CALPHAD predictions of TCP phase diagram behaviour
Alloys by Design Workshop, University of Cambridge, Cambridge, UK
30.06.2009
Ralf Drautz
Building ICAMS invited
Joint meeting of acatech Themennetzwerk Werkstoffe und Impulskreis Werkstoffinnovation, Frankfurt a.M., Germany
25.06.2009
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
DFT results for the structural stability of TCP phases in binary alloys
Alloys by Design - Technical meeting, Department of Materials, University of Oxford, Oxford, UK
29.04.2009
Ralf Drautz
Valence-dependent analytic bond-order potentials for modelling complex intermetallic phases invited
Kolloquium Physikalische Chemie, LMU München, Germany
23.03.2009
Thomas Hammerschmidt, Bernhard Seiser, Ralf Drautz, David Pettifor
Structural stability of topologically close-packed phases in transition metals
DPG Spring Meeting 2009, Dresden, Germany
17.03.2009
Ralf Drautz
Materialsimulation für die Entwicklung neuer Werkstoffe invited
Freundeskreis der Ruhr-Universität Bochum, Bochum, Germany
11.03.2009
Ralf Drautz
Bond-order potentials for bridging the electronic to atomistic modelling hierarchies
IWoM³ 2009, International Workshop on Multiscale Materials Modelling, Berlin, Germany
05.03.2009
Ralf Drautz
Bond-order potentials for bridging the electronic to atomistic modelling hierarchies invited
Winter School on Multiscale Simulation Methods in Molecular Sciences, Forschungszentrum Jülich, Germany
15.01.2009
Ralf Drautz
From the electronic structure to interactions between atoms invited
Faculty of Chemistry, Ruhr-Universität Bochum, Germany

Software

BOPfox
Analytical bond-order potential and tight binding program
http://bopfox.de/
strucscan
Python-based framework for high-throughput material simulation
https://github.com/ICAMS/strucscan
PACE
Performant implementation of Atomic Cluster Expansion in LAMMPS
https://docs.lammps.org/pair_pace.html
pacemaker
Tool for fitting of nonlinear Atomic Cluster Expansion (ACE)
https://github.com/ICAMS/python-ace
Crystal structure data set
Crystal-structures of binary and ternary sp-d valent compounds
https://doi.org/10.5281/zenodo.6762236

Short CV

Education

Dipl.-Phys., Physics, Universität Stuttgart

PhD, Physics, Max-Planck Institut für Eisenforschung

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