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2025
S. Starikov. Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys. Computational Materials Science, 246, 113411, (2025)
2024
S. V. Sevlikar, G. M. Muralikrishna, D. Gaertner et al. Grain boundary diffusion and segregation of Cr in Ni S11(113)[110] bicrystals: Decoding the role of grain boundary defects. Acta Materialia, 278, 120229, (2024)
A. Egorov, A. Kraych, M. Mrovec et al. Core structure of dislocations in ordered ferromagnetic FeCo. Physical Review Materials, 8, 093604, (2024)
W. Luo, C. Gasper, S. Zhang et al. Non-basal plasticity in the μ-phase at room temperature. Acta Materialia, 277, 120202, (2024)
J. dos Santos, S. Griesemer, N. Dupin et al. Applying the effective bond energy formalism (EBEF) to describe the sigma (σ) phase in the Co-Cr-Ni-Re system. Journal of Phase Equilibria and Diffusion, 45, 330-357, (2024)
S. Starikov, Petr Grigorev, R. Drautz et al. Large-scale atomistic simulation of diffusion in refractory metals and alloys. Physical Review Materials, 8, 043603, (2024)
S. Kunzmann, T. Hammerschmidt, G. Schierning et al. Ab initio study of transition paths between (meta)stable phases of Nb and Ta-substituted Nb. Physical Review Materials, 8, 033603, (2024)
Y. Liang, G. Díaz Leines, R. Drautz et al. Structural transformations driven by local disorder at interfaces. Physical Review Materials, 8, 033402, (2024)
S. Starikov, P. Grigorev, P. A.T. Olsson. Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys. Computational Materials Science, 233, 112734, (2024)
J. Selisko, M. Amsler, T. Hammerschmidt et al. Extending the variational quantum eigensolver to finite temperatures. Quantum Science and Technology, 9, 015026, (2024)
M. Rinaldi, M. Mrovec, A. Bochkarev et al. Non-collinear magnetic atomic cluster expansion for iron. npj Computational Materials, 10, 12, (2024)
A. Subramanyam, J. Jenke, A. Ladines et al. Parametrization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re. Physical Review Materials, 8, 013803, (2024)
A. Bezold, J. Vollhüter, N. Karpstein et al. Segregation-induced strength anomalies in complex single-crystalline superalloys. Communications Materials, 5, 8, (2024)
2023
S. Starikov, A. Abbass, R. Drautz et al. Disordering complexion transition of grain boundaries in bcc metals: Insights from atomistic simulations. Acta Materialia, 261, 119399, (2023)
E. Ibrahim, Y. Lysogorskiy, M. Mrovec et al. Atomic cluster expansion for a general-purpose interatomic potential of magnesium. Physical Review Materials, 7, 113801, (2023)
S. Starikov, V. Jamebozorgi, D. Smirnova et al. Atomistic simulations of pipe diffusion in bcc transition metals. Acta Materialia, 260, 119294, (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)
D. Smirnova, S. Starikov. Atomistic study of hydrogen diffusion in presence of defects in bcc and fcc iron. Computational Materials Science, 230, 112433, (2023)
Y. Liang, M. Mrovec, Y. Lysogorskiy et al. 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)
M. Qamar, M. Mrovec, Y. Lysogorskiy et al. Atomic cluster expansion for quantum-accurate large-scale simulations of carbon. Journal of Chemical Theory and Computation, 19, 5151–5167, (2023)
A. Grünebohm, A. Hütten, A. E. Böhmer 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)
Y. Lysogorskiy, A. Bochkarev, M. Mrovec et al. Active learning strategies for atomic cluster expansion models. Physical Review Materials, 7, 043801, (2023)
S. Starikov, D. Smirnova. Details of structure transformations in pure uranium and U-Mo alloys: insights from classical atomistic simulation. Journal of Nuclear Materials, 576, 154265, (2023)
A. Egorov, A. Subramanyam, Z. Yuan et al. Magnetic bond-order potential for iron-cobalt alloys. Physical Review Materials, 7, 044403, (2023)
N. Wang, T. Hammerschmidt, T. Hickel et al. Influence of spin fluctuations on structural phase transitions of iron. Physical Review B, 107, 104108, (2023)
P. Huang. Molecular dynamic simulations of Si surfaces and growth. Master Thesis, Ruhr-Univerisität Bochum, (2023)
2022
M. Rinaldi. Modelling magnetism from the electronic structure to continuum for iron and its alloys. PhD Thesis, Ruhr-Univerisität Bochum, (2022)
A. Bochkarev, Y. Lysogorskiy, C. Ortner et al. 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 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 et al. Effects of thermal, elastic, and surface properties on the stability of SiC polytypes. Physical Review B, 106, 075201, (2022)
M. Meischein, A. Garzón-Manjón, T. Hammerschmidt et al. Elemental (im-)miscibility determines phase formation of multinary nanoparticles co-sputtered in ionic liquids. Nanoscale Advances, 4, 3855–3869, (2022)
M. Morales Cócera. Sampling equilibrium states in 2D Lennard-Jones systems with Boltzmann generators. Master Thesis, Ruhr-Universität Bochum, (2022)
H. Kulik, T. Hammerschmidt, J. Schmidt et al. Roadmap on machine learning in electronic structure. Electronic Structure, 4, 023004, (2022)
S. Starikov, D. Smirnova, T. Pradhan et al. Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system. Physical Review Materials, 6, 043604, (2022)
I. Gordeev, L. Kolotova, S. Starikov. Formation of metastable aluminum silicide as intermediate stage of Al-Si alloy crystallization. Scripta Materialia, 210, 114481, (2022)
T. Hammerschmidt, J. Rogal, E. Bitzek et al. Atomic-scale modeling of superalloys. Nickel base single crystals across length scales, 341-360, (2022)
A. Bochkarev, Y. Lysogorskiy, S. Menon et al. Efficient parametrization of the atomic cluster expansion. Physical Review Materials, 6, 013804, (2022)
2021
M. Grabowski. Atomistic simulations of vacancy mobility in the γ–phase of Ni-based superalloys. PhD Thesis, Ruhr-Universität Bochum, (2021)
S. Menon, Y. Lysogorskiy, J. Rogal et al. Automated free-energy calculation from atomistic simulations. Physical Review Materials, 5, 103801, (2021)
S. Kumtamukkula. Exploring deep generative modeling approaches with 2D to 3D polycrystalline icrostructures generation. Master Thesis, Ruhr-Univerisität Bochum, (2021)
S. Starikov, D. Smirnova. Optimized interatomic potential for atomistic simulation of Zr-Nb alloy. Computational Materials Science, 197, 110581, (2021)
L. Romaner, T. Pradhan, A. Kholtobina et al. Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals. Acta Materialia, 217, 117154, (2021)
M. Rinaldi, M. Mrovec, M. Fähnle et al. Determination of spin-wave stiffness in the Fe-Si system using first-principles calculations. Physical Review B, 104, 064413, (2021)
N. Volz, F. Xue, C. H. Zenk 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)
S. Starikov, D. Smirnova, T. Pradhan 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)
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 et al. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials, 7, 97, (2021)
S. Syubaev, E. Mitsai, S. Starikov et al. Laser-printed hemispherical silicon Mie resonators. Optics Letters, 46, 2304-2307, (2021)
J. Jenke, A. Ladines, T. Hammerschmidt et al. Tight-binding bond parameters for dimers across the periodic table from density-functional theory. Physical Review Materials, 5, 023801, (2021)
M. Hassan. Influence of W-concentration on creep-behavior and phase stability in polycrystalline Ni-based superalloys. Master Thesis, Ruhr-Universität Bochum, (2021)
2020
S. Starikov, I. Gordeev, Y. Lysogorskiy et al. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems. Computational Materials Science, 184, 109891, (2020)
O. Hedge, M. Grabowski, X. Zhang et al. Atomic relaxation around defects in magnetically disordered materials computed by atomic spin constraints within an efficient Lagrange formalism. Physical Review B, 102, 144101, (2020)
M. A. Korneva, S. Starikov, A. P. Zhilyaev et al. Atomistic modeling of grain boundary migration in nickel. Advanced Engineering Materials, 22, 2000115, (2020)
R. Drautz. From electrons to interatomic potentials for materials simulations. Topology, Entanglement, and Strong Correlations Modeling and Simulation, 10, Chapter 3, (2020)
S. Menon, G. Díaz Leines, R. Drautz et al. Role of pre-ordered liquid in the selection mechanism of crystal polymorphs during nucleation. The Journal of Chemical Physics, 153, 104508, (2020)
D. Ivanova. Atomistic modelling of the interface between fcc and σ phases. Master Thesis, Ruhr-Universität Bochum, (2020)
S. Amariamir. Combining active and transfer learning for data-guided search of new materials. Master Thesis, Ruhr-Universität Bochum, (2020)
S. Tumminello, M. Palumbo, J. Koßmann et al. DFT-CEF approach for the thermodynamic properties and volume of stable and metastable Al–Ni compounds. Metals, 10, 1142, (2020)
A. Saxena. Machine learning the formation of defect phases in aluminium alloys. Master Thesis, Ruhr-Universität Bochum, (2020)
R. Drautz. Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer. Physical Review B, 102, 024104, (2020)
S. Pemma. Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation. Master Thesis, Ruhr Universität Bochum, (2020)
Y. Liang, G. Díaz Leines, R. Drautz et al. Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni₃Al. The Journal of Chemical Physics, 152, 224504, (2020)
S. Starikov, V. Tseplyaev. Two-scale simulation of plasticity in molybdenum: combination of atomistic simulation and dislocation dynamics with non-linear mobility function. Computational Materials Science, 179, 109585, (2020)
F. Okoro. Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components. Master Thesis, Ruhr-Universität Bochum, (2020)
D. Naujoks, M. Schneider, S. Salomon 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)
A. Y. Zhizhchenko, P. Tonkaev, D. Gets et al. Light-emitting nanophotonic designs enabled by ultrafast laser processing of halide perovskites. Small, 16, 2000410, (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 et al. 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 et al. Predicting structure zone diagrams for thin film synthesis by generative machine learning. Communications Materials, 1, 15, (2020)
P. Wang, T. Hammerschmidt, U. R. Kattner et al. Structural stability of Co–V intermetallic phases and thermodynamic description of the Co–V system. Calphad, 68, 101729, (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)
M. Slapakova, A. Zendegani, C. Liebscher et al. Atomic scale configuration of planar defects in the Nb-rich C₁₄ Laves phase NbFe₂. Acta Materialia, 183, 362-376, (2020)
D. Smirnova, S. Starikov, G. Díaz Leines et al. Atomistic description of self-diffusion in molybdenum: a comparative theoretical study of non-Arrhenius behavior. Physical Review Materials, 4, 013605, (2020)
A. Jana, S. Sridar, S. Fries et al. Thermodynamic modelling of the Ni–Zr system. Intermetallics, 116, 106640, (2020)
2019
I. Lopez-Galilea, B. Ruttert, J. He 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)
N. Wang. Atomistic modelling and simulations of magnetic transition metals. PhD Thesis, Ruhr-Univesität Bochum, (2019)
A. Ferrari. Atomistic understanding and design of Ti-Ta-based shape memory alloys. PhD Thesis, Ruhr-Universität Bochum, (2019)
R. Drautz. Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 100, 249901, (2019)
S. Katnagallu, L. T. Stephenson, I. Mouton et al. Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics, 21, 123020, (2019)
A. Ferrari, M. Schröder, Y. Lysogorskiy et al. Phase transitions in titanium with an analytic bond-order potential. Modelling and Simulation in Materials Science and Engineering, 27, 085008, (2019)
C. Sutton, L. M. Ghiringhelli, T. Yamamoto et al. Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition. npj Computational Materials, 5, 111, (2019)
A. Stamminger, B. Ziebarth, M. Mrovec et al. Ionic conductivity and its dependence on structural disorder in halogenated argyrodites Li₆PS₅X (X = Br, Cl, I). Chemistry of Materials, 31, 8673-8678, (2019)
S. Menon, G. Díaz Leines, J. Rogal. Pyscal: a Python module for structural analysis of atomic environments. Journal of Open Source Software, 4, 1824, (2019)
A. Ferrari, A. Paulsen, D. Langenkämper 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 et al. Discovery of ω-free high-temperature Ti-Ta-X shape memory alloys from first-principles calculations. Physical Review Materials, 3, 103605, (2019)
D. Sangiovanni, J. Klarbring, D. Smirnova et al. Superioniclike diffusion in an elemental crystal: bcc titanium. Physical Review Letters, 123, 105501, (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 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)
J. Janssen, S. Surendralal, Y. Lysogorskiy et al. Pyiron: an integrated development environment for computational materials science. Computational Materials Science, 163, 24-36, (2019)
J. Jenke. Automated parametrization and validation of simplified models of the interatomic interaction. PhD Thesis, Ruhr-Universität Bochum, (2019)
T. Kalfhaus, M. Schneider, B. Ruttert et al. Repair of Ni-based single-crystal superalloys using vacuum plasma spray. Materials and Design, 168, 107656, (2019)
C. Meid, M. Eggeler, P. Watermeyer 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)
N. Wang, T. Hammerschmidt, J. Rogal et al. Accelerating spin-space sampling by auxiliary spin dynamics and temperature-dependent spin-cluster expansion. Physical Review B, 99, 094402, (2019)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. 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)
A. Ferrari, P. Kadletz, T. Chakraborty 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)
P. Wang, J. Koßmann, U. R. Kattner et al. Thermodynamic assessment of the Co-Ta system. Calphad, 64, 205-212, (2019)
A. Ferrari, D. Sangiovanni, J. Rogal et al. First-principles characterization of reversible martensitic transformations. Physical Review B, 99, 094107, (2019)
T. Hammerschmidt, B. Seiser, M. Ford 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 et al. Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering, 27, 025007, (2019)
2018
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 et al. Electronic structure based descriptor for characterizing local atomic environments. Physical Review B, 98, 144102, (2018)
G. Díaz Leines, J. Rogal. Maximum likelihood analysis of reaction coordinates during solidification in Ni. The Journal of Physical Chemistry B, 122, 10934-10942, (2018)
M. Markl, A. Müller, N. Ritter 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)
J. Möller, M. Mrovec, I. Bleskov 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)
S. Starikov, M. Korneva. Description of phase transitions through accumulation of point defects: UN, UO₂ and UC. Journal of Nuclear Materials, 510, 373-381, (2018)
A. Ferrari, A. Paulsen, J. Frenzel et al. Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys. Physical Review Materials, 2, 073609, (2018)
C. Hüter, P. Shanthraj, E. McEniry et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels. Metals, 8, 430, (2018)
D. Smirnova, S. Starikov, I. S. Gordeev . Evaluation of the structure and properties for the high-temperature phase of zirconium from the atomistic simulations. Computational Materials Science, 152, 51–59, (2018)
E. McEniry, T. Hickel, J. Neugebauer. Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures. Acta Materialia, 150, 53-58, (2018)
R. Stern, T. Wang, J. Carrete et al. Influence of point defects on the thermal conductivity in FeSi. Physical Review B, 97, 195201, (2018)
A. Katre, J. Carrete, T. Wang et al. Phonon transport unveils the prevalent point defects in GaN. Physical Review Materials, 2, 050602, (2018)
J. Albina, A. Marusczyk, T. Hammerschmidt et al. Finite-temperature property-maps of Li-Mn-Ni-O cathode materials from ab initio calculations. Journal of Materials Chemistry A, 6, 5687-5694, (2018)
D. Edström, D. Sangiovanni, L. Hultman et al. Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys. Acta Materialia, 144, 376-385, (2018)
D. Sangiovanni, A. B. Mei, D. Edström et al. Effects of surface vibrations on interlayer mass transport: Ab initio molecular dynamics investigation of Ti adatom descent pathways and rates from TiN/TiN(001) islands. Physical Review B, 97, 035406, (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)
2017
T. Chakraborty. Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys. (2017)
T. Pradhan. Comparison of various interatomic potentials for point-defect migration in transition metals. (2017)
A. Izardar. Investigation of self-diffusion in Mo using classical molecular dynamics simulations. (2017)
Q. Zheng, A. B. Mei, M. Tuteja et al. Phonon and electron contributions to the thermal conductivity of VN_χ epitaxial layers. Physical Review Materials, 1, 065002, (2017)
D. Alfaouri. Atomistic modeling of interfaces between topologically close-packed and cubic structures. (2017)
H. Alvaro Galue, G. Díaz Leines. Origin of spectral band patterns in the cosmic unidentified infrared emission. Physical Review Letters, 119, 171102, (2017)
D. Gambino, D. Sangiovanni, B. Alling et al. Nonequilibrium ab initio molecular dynamics determination of Ti monovacancy migration rates in B1 TiN. Physical Review B, 96, 104306, (2017)
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. Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries. (2017)
D. Naujoks, Y. M. Eggeler, P. Hallensleben 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)
Y. Liang. Nucleation in Ni-Al alloys - an atomistic study. (2017)
A. Marusczyk, J. Albina, T. Hammerschmidt et al. Oxygen activity and peroxide formation as charge compensation mechanisms in Li₂MnO₃. Journal of Materials Chemistry A, 5, 15183-15190, (2017)
E. McEniry, T. Hickel, J. Neugebauer. Hydrogen behaviour at twist {110} grain boundaries in α-Fe. Philosophical Transactions of The Royal Society A, 375, 20160402, (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)
M. Densow. Accessing descriptions for transferability using high-throughput calculations. (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)
D. Edström, D. Sangiovanni, L. Hultman et al. Effects of incident N atom kinetic energy on TiN/TiN(001) film growth dynamics: A molecular dynamics investigation. Journal of Applied Physics, 121, 025302, (2017)
M. Mikula, M. Truchlý, D. Sangiovanni et al. Experimental and computational studies on toughness enhancement in Ti-Al-Ta-N quaternaries. Journal of Vacuum Science & Technology A, 35, 060602, (2017)
B. Konkena, J. Masa, A. J. Botz 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)
R. Stern. Thermal effects on electrical and dynamical properties of solids. (2017)
M. Mikula, D. Sangiovanni, D. Plašienka et al. Thermally induced age hardening in tough Ta-Al-N coatings via spinodal decomposition. Journal of Applied Physics, 121, 155304, (2017)
S. Menon. Transition path sampling of seeded nucleation during solidification in nickel. (2017)
2016
J. Wang. Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron. PhD Thesis, Ruhr-Universität Bochum, (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. 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)
R. Stern, G. Madsen. Ab initio investigation of the anomalous phonon softening in FeSi. Physical Review B, 94, 144304, (2016)
T. Hammerschmidt, J. Koßmann, C. Zenk 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)
O. Shchyglo, T. Hammerschmidt, M. Čák et al. Atomistically informed extended Gibbs energy description for phase-field simulation of tempering of martensitic steel. Materials, 9, 669, (2016)
J. Wang, R. Janisch, G. Madsen et al. First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries. Acta Materialia, 115, 259-268, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. Efficient parallelization of analytic bond-order potentials for large-scale atomistic simulations. Computer Physics Communications, 204, 64-73, (2016)
R. Stern, B. Dongre, G. Madsen. Extrinsic doping of the half-Heusler compounds. Nanotechnology, 27, 334002, (2016)
S. Schreiber. Simulation of plastic deformation in α-FeC with analytic bond-order potentials. PhD Thesis, Ruhr-Universität Bochum, (2016)
V. Paidar, M. Čák. Three types of dislocation core structure in B2 alloys. Intermetallics, 73, 21-25, (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 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 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)
G. Díaz Leines, J. Rogal. Comparison of minimum-action and steepest-descent paths in gradient systems. Physical Review E, 93, 022307, (2016)
C. Teijeiro Barjas, T. Hammerschmidt, B. Seiser et al. 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 et al. Crystal-structure analysis with moments of the density-of-states: Application to intermetallic topologically close-packed phases. Crystals, 6, 18, (2016)
R. Chmielowski, S. Bhattacharya, W. Xie et al. High thermoelectric performance of tellurium doped paracostibite. Journal of Materials Chemistry C, 15, 3094-3100, (2016)
H. Hajiyani. Mechanical and electrochemical properties of mixed transition metal oxides in cathode materials. PhD Thesis, Ruhr-Universität Bochum, (2016)
M. Wambach, R. Stern, S. Bhattacharya et al. Unraveling self-doping effects in thermoelectric TiNiSn half-Heusler compounds by combined theory and high-throughput experiments. Advanced Electronic Materials, 2, 1500208, (2016)
J. Duncan, A. Harjunmaa, R. Terrell et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations. Physical Review Letters, 116, 035701, (2016)
2015
R. Drautz, T. Hammerschmidt, M. Čák et al. Bond-order potentials: Derivation and parameterization for refractory elements. Modelling and Simulation in Materials Science and Engineering, 23, 074004, (2015)
J. Koßmann, T. Hammerschmidt, S. Maisel et al. Solubility and ordering of Ti, Ta, Mo and W on the Al sublattice in L1₂-Co₃Al. Intermetallics, 64, 44-50, (2015)
J. Koßmann, C. H. Zenk, I. Lopez-Galilea 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)
A. Katre. Modelling thermal transport in nanostructured materials. PhD Thesis, Ruhr-Universität Bochum, (2015)
T. Chakraborty, A. Hens, S. Kulashrestha et al. Calculation of diffusion coefficient of long chain molecules using molecular dynamics. Physica E, 69, 371-377, (2015)
J. Frenzel, A. Wieczorek, I. Opahle 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. Influence of light elements on precipitates of complex phases in steel. PhD Thesis, Ruhr-Universität Bochum, (2015)
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz et al. 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)
A. Ladines, T. Hammerschmidt, R. Drautz. Structural stability of Fe-based topologically close-packed phases. Intermetallics, 59, 59-67, (2015)
S. Bhattacharya, N. Gunda, R. Stern et al. Achieving optimum carrier concentrations in p-doped SnS thermoelectrics. Physical Chemistry Chemical Physics, 17, 9161-9166, (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)
R. Chmielowski, D. Pere, C. Bera et al. Theoretical and experimental investigations of the thermoelectric properties of Bi₂S₃. Journal of Applied Physics, 117, 125103, (2015)
M. Ford, D. Pettifor, R. Drautz. Non-collinear magnetism with analytic bond-order potentials. Journal of Physics: Condensed Matter, 27, 086002, (2015)
J. Gehrmann, D. Pettifor, A. Kolmogorov et al. Reduced tight-binding models for elemental Si and N, and ordered binary Si-N systems. Physical Review B, 91, 054109, (2015)
A. Katre, A. Togo, I. Tanaka et al. First principles study of thermal conductivity cross-over in nanostructured zinc-chalcogenides. Journal of Applied Physics, 117, 045102, (2015)
P. Wollgramm, H. Buck, K. Neuking 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 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)
2014
S. Schuwalow, J. Rogal, R. Drautz. Vacancy mobility and interaction with transition metal solutes in Ni. Journal of Physics: Condensed Matter, 26, 485014, (2014)
T. Schablitzki. Atomistic study of kinetic processes of solid-state phase transformation in FeCr with topological fingerprints. PhD Thesis, Ruhr-Universität Bochum, (2014)
U. Tutsch, B. Wolf, S. Wessel et al. Evidence of a field-induced Berezinskii-Kosterlitz-Thouless scenario in a two-dimensional spin-dimer system. Nature Communications, 5, 5169, (2014)
C. Bera, S. Jacob, I. Opahle et al. Integrated computational materials discovery of silver doped tin sulfide as a thermoelectric material. Physical Chemistry Chemical Physics, 16, 19894-19899, (2014)
G. Dennler, R. Chmielowski, S. Jacob et al. Are binary copper sulfides/selenides really new and promising thermoelectric materials?. Advanced Energy Materials, 4, 1301581, (2014)
M. Čák, T. Hammerschmidt, J. Rogal et al. Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W. Journal of Physics: Condensed Matter, 26, 195501, (2014)
R. Drautz, I. Steinbach. Applications of scale-bridging to computational materials design. Modelling and Simulation in Materials Science and Engineering, 22, 030201, (2014)
M. Ford, R. Drautz, T. Hammerschmidt et al. Convergence of an analytic bond-order potential for collinear magnetism in Fe. Modelling and Simulation in Materials Science and Engineering, 22, 034005, (2014)
R. Darvishi Kamachali, E. Borukhovich, N. Hatcher et al. DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni₄Ti₃ precipitation. Modelling and Simulation in Materials Science and Engineering, 22, 034003, (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)
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 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, I.A. Abrikosov, D. Alfe et al. Including the effects of pressure and stress in thermodynamic functions. Physica Status Solidi B, 251, 81-96, (2014)
J. Rogal, S. V. Divinski, M. Finnis et al. Perspectives on point defect thermodynamics. Physica Status Solidi B, 251, 97-129, (2014)
R. Stern, F. Effenberger, H. Fichtner et al. The space-fractional diffusion-advection equation: analytical solutions and critical assessment of numerical solutions. Fractional Calculus and Applied Analysis, 17, 171-190, (2014)
2013
T. Hammerschmidt, A. Bialon, D. Pettifor et al. 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)
H. Hajiyani, U. Preiss, R. Drautz et al. 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)
I. Opahle, A. Parma, E. McEniry et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides. New Journal of Physics, 15, 105010, (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)
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. Koitzsch, T.K. Kim, U. Treske et al. Band-dependent emergence of heavy quasiparticles in CeCoIn₅. Physical Review B, 88, 035124, (2013)
J. Wang, J. Albina, T. Iwasaki et al. Influence of normal and shear strain on magnetic anisotropy energy of hcp cobalt: An ab initio study. Journal of Materials Research, 28, 1559-1566, (2013)
A. Bialon. The iron-boron system : ordered structures and point defects. PhD Thesis, Ruhr-Universität Bochum, (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)
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)
B. Seiser, D. Pettifor, R. Drautz. Analytic bond-order potential expansion of recursion-based methods. Physical Review B, 87, 094105, (2013)
E. McEniry, R. Drautz, G. Madsen. Environmental tight-binding modelling of nickel and cobalt clusters. Journal of Physics: Condensed Matter , 25, 115502, (2013)
H. Hajiyani, U. Preiss, R. Drautz et al. 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)
G. Díaz Leines. Path-metadynamics: A computational study of conformational transitions in proteins.. (2013)
D. Pettifor, B. Seiser, R. Margine et al. Size versus electronic factors in transition metal carbide and TCP phase stability. Philosophical Magazine, 93, 3907-3924, (2013)
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)
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)
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)
Y. Gao, N. Zhou, F. Yang et al. P-phase precipitation and its effect on martensitic transformation in (Ni,Pt)Ti shape memory alloys. Acta Materialia, 60, 1514-1527, (2012)
Y. S. Lin, M. Čák, V. Paidar et al. Why is the slip direction different in different B2 alloys?. Acta Materialia, 60, 881-888, (2012)
T. Hammerschmidt, B. Seiser, M. Čák et al. 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 et al. 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)
2011
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 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 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)
Y. Du, T. J. Lenosky, R. G. Hennig et al. Energy landscape of silicon tetra-interstitials using an optimized classical potential. Physica Status Solidi B, 248, 2050–2055, (2011)
N. A. W. Holzwarth, N. D. Lepley, Y. Du. Computer modeling of lithium phosphate and thiophosphate electrolyte materials. Journal of Power Sources, 196, 6870-6876, (2011)
E. McEniry, G. Madsen, J. Drain et al. 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)
T. Hammerschmidt, G. Madsen, J. Rogal et al. From electrons to materials. Physica Status Solidi B - Basic Solid State Physics, 248, 2213, (2011)
B. Seiser, T. Hammerschmidt, A. Kolmogorov et al. Theory of structural trends within 4d and 5d transition metal topologically close-packed phases. Physical Review B, 83, 224116, (2011)
K. A. Fichthorn, Y. Tiwary, T. Hammerschmidt et al. Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties. Physical Review B, 83, 195328, (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 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)
T. Böhme, T. Hammerschmidt, R. Drautz et al. Closing the gap between nano- and macroscale: Atomic interactions vs. macroscopic materials behavior. Thermodynamics - Kinetics of Dynamic Systems, 129-164, (2011)
E. Hristova, R. Janisch, R. Drautz et al. 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)
B. Seiser, R. Drautz, D. Pettifor. TCP phase predictions in Ni-based superalloys: Structure maps revisited. Acta Materialia, 59, 749-763, (2011)
2010
A. N. Kolmogorov, S. Shah, E. R. Margine et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. Physical Review Letters, 105, 217003, (2010)
E. McEniry, Y. Wang, D. Dundas et al. Modelling non-adiabatic processes using correlated electron-ion dynamics. The European Physical Journal B, 77, 305-329, (2010)
V. Paidar, Y.-S. Lin, M. Čák et al. Why is the slip direction in CuZn and FeAl different than in CoTi?. Intermetallics, 18, 1285-1287, (2010)
Y. Du, N. A. W. Holzwarth. First-principles study of LiPON and related solid electrolytes. Physical Review B, 81, 184106, (2010)
H.R. Chauke, B. Minisini, R. Drautz et al. Theoretical investigation of the Pt₃Al ground state. Intermetallics, 18, 417-421, (2010)
T. N. Todorov, D. Dundas, E. McEniry. Nonconservative generalized current-induced forces. Physical Review B, 81, 075416, (2010)
V. Paidar, M. Čák, M. Šob et al. Theoretical analysis of dislocation splittings in MoSi₂. Journal of Physics: Conference Series, 240, 012007, (2010)
2009
T. Hammerschmidt, R. Drautz, D. G. Pettifor. Atomistic modelling of materials with bond-order potentials. International Journal of Materials Research, 100, 1479-1487, (2009)
P. Kratzer, T. Hammerschmidt. Atomic processes in molecular beam epitaxy on strained InAs(137): a density-functional theory study. Physical Review B, 80, 035324, (2009)
R. Garg, A. Hüe, V. Haxha et al. Tunability of the piezoelectric fields in strained III-V semiconductors. Applied Physics Letters, 95, 041912,1-3, (2009)
Y. Chen, T. Hammerschmidt, D. G. Pettifor et al. Influence of vibrational entropy on structural stability of Nb-Si and Mo-Si systems at elevated temperatures. Acta Materialia, 57, 2657-2664 , (2009)
R. Garg, V. Haxha, M. A. Migliorato et al. Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors. Microelectronics Journal, 40, 601-603, (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)
2008
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 et al. Modelling topologically close-packed phases in superalloys: Valence-dependent bond-order potentials based on ab-initio calculations. Superalloys, 847-853, (2008)

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