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2010
- N. Ahmed, A. Hartmaier. A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals. Journal of the Mechanics and Physics of Solids, 58, 2054-2064, (2010)
- M. Palumbo, T. Abe, C. Kocer et al. Ab initio and thermodynamic study of the Cr-Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 495-503, (2010)
- P. Elsternová, M. Friák, H. Fabritius et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite. Acta Biomaterialia, 6, 4506-4512, (2010)
- H. Ji, J. Frenzel, Z. Qi et al. An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity. CrystEngComm, 12, 4059-4062, (2010)
- R. Nazarov, T. Hickel, J. Neugebauer. First-principles study of the thermodynamics of hydrogen-vacancy interaction in fcc iron. Physical Review B, 82, 224104, (2010)
- D. Peter, G. Viswanathan, A. Dlouhy et al. Analysis of local microstructure after shear creep deformation of a fine grained duplex γ-TiAl alloy. Acta Materialia, 58, 6431-6443, (2010)
- S. Johnsen, M. Christensen, B. Thomsen et al. Barium dynamics in noble-metal clathrates. Phys. Rev. B, 82, 184303, (2010)
- R. Darvishi Kamachali, J. Hua, I. Steinbach et al. Multiscale simulations on the grain growth process in nanostructured materials. International Journal of Materials Research, 11, 1332-1338, (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)
- W. Lechner, J. Rogal, J. Juraszek et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble. Journal of Chemical Physics, 133, 174110, (2010)
- J. Rogal, W. Lechner, J. Juraszek et al. The reweighted path ensemble. Journal of Chemical Physics, 133, 174109, (2010)
- M. Gross, R. Adhikari, M. Cates et al. Thermal fluctuations in the lattice Boltzmann method for nonideal fluids. Physical Review E, 82, 056714, (2010)
- J. Crivello, M. Palumbo, T. Abe et al. Ab initio ternary σ -phase diagram: The Cr–Mo–Re system. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 487-494, (2010)
- D. Mahajan, R. Estevez, S. Basu. Ageing and rejuvenation in glassy amorphous polymers. Journal of the Mechanics and Physics of Solids, 58, 1474-1488, (2010)
- Z. Zhang, Y. Wang, J. Frenzel. Ancient technology/novel nanomaterials: casting titanium carbide nanowires. CrystEngComm, 12, 2835-2840, (2010)
- J. Stausholm-Møller, H. H. Kristoffersen, B. Hinnemann et al. DFT+U study of defects in bulk rutile TiO2. Journal of Chemical Physics, 133, 144708, (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)
- F. Della Sala, E. Fabiano, S. Laricchia et al. The role of exact-exchange in the theoretical description of organic-metal interfaces. International Journal of Quantum Chemistry, 110, 2162 - 2172, (2010)
- M. Baricco, M. Palumbo, E. Pinatel et al. Thermodynamic database for hydrogen storage materials. Advances in Science and Technology, 72, 213-218, (2010)
- Y. Liu, J. Wang, Y. Du et al. Mobilities and diffusivities in fcc Fe-X (X = Ag, Au, Cu, Pd and Pt) alloys. CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 253-262, (2010)
- D. Mahajan, S. Basu. On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers. International Journal of Applied Mechanics, 2, 515-541, (2010)
- L. Zhang. Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the Al-Cu-Fe-Mn-Ni system. Ph.D. Thesis, Central South University, Changsha, P.R. China, (2010)
- T. Krüger, F. Varnik, D. Raabe. Second-order convergence of the deviatoric stress tensor in the standard Bhatnagar-Gross-Krook lattice Boltzmann method. Physical Review E, 82, 025701, (2010)
- W. Counts, M. Friák, D. Raabe et al. Ab initio guided design of bcc ternary Mg-Li-X (X=Ca, Al, Si, Zn, Cu) alloys for ultra-lightweight applications. Advanced Engineering Materials, 12, 572-576, (2010)
- M. Friák, J. Neugebauer. Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys. Intermetallics, 18, 1316-1321, (2010)
- M. Friák, J. Deges, R. Krein et al. Combined ab initio and experimental study of structural and elastic properties of Fe3Al-based ternaries. Intermetallics, 18, 1310-1315, (2010)
- J. Rogal, P. G. Bolhuis. On the efficiency of biased sampling of the multiple state path ensemble. Journal of Chemical Physics, 133, 034101, (2010)
- D. Mahajan, B. Singh, S. Basu. Void nucleation and disentanglement in glassy amorphous polymers. Physical Review E, 82, 011803, (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)
- R. Spatschek, A. Karma. Amplitude equations for polycrystalline materials with interaction between composition and Stress. Physical Review B, 81, 214201, (2010)
- S. Brookes, H.-J. Kühn, B. Skrotzki et al. Axial–torsional thermomechanical fatigue of a near-γ TiAl-alloy. Materials Science and Engineering: A, 527, 3829-3839, (2010)
- J. Hua, A. Hartmaier. Determining Burgers vectors and geometrically necessary dislocation densities from atomistic data. Modelling and Simulation in Materials Science and Engineering, 18, 045007, (2010)
- L. Zhang, Y. Du, I. Steinbach et al. Diffusivities of an Al-Fe-Ni melt and their effects on the microstructure during solidification. Acta Materialia, 58, 3664-3675, (2010)
- M. F.-X. Wagner, S. R. Dey, H. Gugel et al. Effect of low-temperature precipitation on the transformation characteristics of Ni-rich NiTi shape memory alloys during thermal cycling. Intermetallics, 18, 1172-1179, (2010)
- J. Enkovaara, C. Rostgaard, J. Mortensen et al. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method. Journal of Physics: Condensed Matter, 22, 253202, (2010)
- R. Zarnetta, R. Takahashi, M. L. Young et al. Identification of quaternary shape memory alloys with near-zero thermal hysteresis and unprecedented functional stability. Advanced Functional Materials, 20, 1917-1923, (2010)
- D. Peter, M. Wagner, G. Eggeler. Microstructural characterization of lamellar features in TiAl by FIB imaging. Advanced Engineering Materials, 12, 447-452, (2010)
- R. Spatschek, E. A. Brener, A. Karma. Phase field modeling of crack propagation. Philosophical Magazine, 91, 75-95, (2010)
- G. Cacciamani, A. Dinsdale, M. Palumbo et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations. Intermetallics, 18, 1148-1162, (2010)
- R. Janisch, N. Ahmed, A. Hartmaier. Ab initio tensile tests of Al bulk crystals and grain boundaries: universality of mechanical behaviour. Physical Review B, 81, 184108, (2010)
- L. Ferrighi, G. Madsen, B. Hammer. Alkane dimers interaction: a semi-local MGGA functional study. Chemical Physics Letters, 492, 183-186, (2010)
- Y. Du, N. A. W. Holzwarth. First-principles study of LiPON and related solid electrolytes. Physical Review B, 81, 184106, (2010)
- J. Frenzel, E. George, A. Dlouhy et al. Influence of Ni on martensitic phase transformations in NiTi shape memory alloys. Acta Materialia, 58, 3444-3458, (2010)
- D. Medvedev. Lattice Boltzmann model for simulation of the electric breakdown in liquids. Procedia Computer Science, 1, 811-818, (2010)
- N. Wang, R. Spatschek, A. Karma. Multi-phase-field analysis of short-range forces between diffuse interfaces. Physical Review E, 81, 051601, (2010)
- G. Cirmi, D. Brida, A. Gambetta et al. Observation and control of coherent torsional dynamics in a quinquethiophene molecule. Physical Chemistry Chemical Physics, 12, 7917-7923, (2010)
- Y. Schneider, A. Bertram, T. Böhlke et al. Plastic deformation behaviour of Fe–Cu composites predicted by 3D finite element simulations. Computational Materials Science, 48, 456–465, (2010)
- M. Gross, F. Varnik, D. Raabe et al. Small droplets on superhydrophobic substrates. Physical Review E, 81, 051606, (2010)
- A. Wang, S.L. Shang, Y. Du et al. Structural and elastic properties of cubic and hexagonal TiN and AlN from first-principles calculations . Computational Materials Science, 48, 705-709, (2010)
- M. Stiemer, A. Groß-Wöhrmann, S. Gladkov et al. Efficient and reliable finite element techniques for phase field models. International Journal of Materials Research, 101, 498-502, (2010)
- M. Fleck, E. A. Brener, R. Spatschek et al. Elastic and plastic effects on solid-state transformations: a phase-field study. International Journal of Materials Research, 101, 462-466, (2010)
- W. Guo, I. Steinbach. Multi-phase field study of the equilibrium state of multi-junctions. International Journal of Materials Research, 101, 480-485, (2010)
- M. L. Young, M. F.-X. Wagner, J. Frenzel et al. Phase volume fractions and strain measurements in an ultrafine-grained NiTi shape-memory alloy during tensile loading. Acta Materialia, 58, 2344-2354, (2010)
- K. Kassner, R. Spatschek, C. Gugenberger. Phase-field modeling of surface diffusion. International Journal of Materials Research, 101, 456-461, (2010)
- F. Körmann, A. Dick, T. Hickel et al. Rescaled Monte Carlo approach for magnetic systems: ab initio thermodynamics of bcc iron. Physical Review B, 81, 134425, (2010)
- H.R. Chauke, B. Minisini, R. Drautz et al. Theoretical investigation of the Pt3Al ground state. Intermetallics, 18, 417-421, (2010)
- L. Ismer, T. Hickel, J. Neugebauer. Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels. Physical Review B, 81, 094111, (2010)
- J. von Pezold, A. Dick, M. Friák et al. Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti. Physical Review B, 81, 094203, (2010)
- J. Pesicka, A. Aghajani, C. Somsen et al. How dislocation substructures evolve during long-term creep of a 12% Cr tempered martensitic ferritic steel. Scripta Materialia, 62, 353-356, (2010)
- G. Ziegenhain, H. Urbassek, A. Hartmaier. Influence of crystal anisotropy on elastic deformation and onset of plasticity in nanoindentation: A simulational study. Journal of Applied Physics, 107, 061807, (2010)
- D. Senk, S. Stratemeier, B. Böttger et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part I. Advanced Engineering Materials, 12, 94-100, (2010)
- B. Böttger, S. Stratmeier, E. Subasic et al. Modeling of hot ductility during solidification of steel grades in continuous casting - part II. Advanced Engineering Materials, 12, 101-109, (2010)
- B. Hallstedt, D. Djurovic, J. von Appen et al. Thermodynamic properties of cementite (Fe3C). CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry, 34, 129-133, (2010)
- J. Pfetzing-Micklich, M. F.-X. Wagner, R. Zarnetta et al. Nanoindentation of a pseudoelastic NiTiFe shape memory alloy. Advanced Engineering Materials, 12, 13-19, (2010)
- T. N. Todorov, D. Dundas, E. McEniry. Nonconservative generalized current-induced forces. Physical Review B, 81, 075416, (2010)
- N. Moradi, F. Varnik, I. Steinbach. Roughness-gradient-induced spontaneous motion of droplets on hydrophobic surfaces: A lattice Boltzmann study. Europhysics Letters, 89, 26006, (2010)
- Y. Liu, D. Liang, J. Zhang. Thermodynamic Descriptions for the Sn-Te and Pb-Sn-Te Systems . Journal of Electronic Materials, 29, 246-257, (2010)
- L. Zhang, Y. Du, Q. Chen et al. Atomic mobilities and diffusivities in the fcc, L12 and B2 phases of the Ni-Al system. International Journal of Materials Research, 101, 1862-5282, (2010)
- M. Fleck, C. Hüter, D. Pilipenko et al. Pattern formation during diffusion limited transformations in solids. Philosophical Magazine, 90, 265-286, (2010)
- I. Steinbach, X. Song, A. Hartmaier. Phase-field model with plastic flow for grain-growth in nanocrystalline material. Philosophical Magazine, 90, 485-499, (2010)
- B. Eidel, A. Hartmaier, P. Gumbsch. Application of atomistic simulations for the investigation of fracture processes. Multiscale modelling of plasticity and fracture by means of dislocation mechanics, CISM International Centre for Mechanical Sciences, Courses and Lectures, 522, 1-58, (2010)
- J. Hua, A. Hartmaier. Development of a method to determine Burgers vectors from atomistic data. Journal of Physics: Conference Series, 240, 012010, (2010)
- J. Enkovaara, C. Rostgaard, J. Mortensen et al. Electronic structure calculations with GPAW: A real-space implementation of the projector-augmented wave method. Psi-k Newsletter, 98, 29-76, (2010)
- D. Peter. Mechanische und mikrostrukturelle Untersuchungen zum ein- und zweiachsigen Kriechverhalten hoch-niobhaltiger γ-TiAl-Legierungen.. Ph.D. Thesis, Ruhr-Universität Bochum, (2010)
- W. Song, N. Francke, U. Prahl et al. Modeling of bainitic phase transformation in high carbon steel. International Conference of Advanced Steels, 2010, 115-124, (2010)
- X. Zeng, A. Hartmaier. Modeling size effects on fracture toughness by dislocation dynamics. Acta Materialia, 58, 301-310, (2010)
- N. Ahmed. Multiscale modeling of deformation of polycrystalline metals. Ph.D. Thesis, Ruhr-Universität Bochum, (2010)
- A. Shaban, A. Ma, A. Hartmaier. Polycrystalline material deformation modeling with grain boundary sliding and damage accumulation. Proceedings of 18th European Conference on Fracture (ECF18), 250-257, (2010)
- V. Paidar, M. Čák, M. Šob et al. Theoretical analysis of dislocation splittings in MoSi2. Journal of Physics: Conference Series, 240, 012007, (2010)
- B. Schmaling, A. Ma, A. Hartmaier. Transformation induced plasticity modelling based on micromechanical approaches. MMM 2010 Conference Proceedings, 532-535, (2010)
- G. Madsen, L. Ferrighi, B. Hammer. Treatment of layered structures using a semilocal meta-GGA density functional. Journal of Physical Chemistry Letters, 1, 515-519, (2010)