Publications
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) abstract
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) abstract
P. Elsternová, M. Friák, H. O. Fabritius, et al. Ab initio study of thermodynamic, structural, and elastic properties of Mg-substituted crystalline calcite Acta Biomaterialia 6 4506-4512 (2010) abstract
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) abstract
H. Ji, J. Frenzel, Z. Qi, et al. An ultrafine nanoporous bimetallic Ag–Pd alloy with superior catalytic activity CrystEngComm 12 4059-4062 (2010) abstract
M. Gross, R. Adhikari, M. E. Cates, et al. Thermal fluctuations in the lattice Boltzmann method for nonideal fluids Physical Review E 82 056714 (2010) abstract
J. Rogal, W. Lechner, J. Juraszek, et al. The reweighted path ensemble Journal of Chemical Physics 133 174109 (2010) abstract
S. Johnsen, M. Christensen, B. Thomsen, et al. Barium dynamics in noble-metal clathrates Phys. Rev. B 82 184303 (2010) abstract
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) abstract
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) abstract
D. Peter, G. B. 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) abstract
W. Lechner, J. Rogal, J. Juraszek, et al. Nonlinear reaction coordinate analysis in the reweighted path ensemble Journal of Chemical Physics 133 174110 (2010) abstract
J. C. 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) abstract
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) abstract
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) abstract
E. J. 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) abstract
Z. Zhang, Y. Wang, J. Frenzel, Ancient technology/novel nanomaterials: casting titanium carbide nanowires CrystEngComm 12 2835-2840 (2010) abstract
D. K. Mahajan, R. Estevez, S. Basu, Ageing and rejuvenation in glassy amorphous polymers Journal of the Mechanics and Physics of Solids 58 1474-1488 (2010) abstract
M. Baricco, M. Palumbo, E. Pinatel, et al. Thermodynamic database for hydrogen storage materials Advances in Science and Technology 72 213-218 (2010) abstract
L. Zhang, Phase diagram, thermodynamics, diffusion and simulation of microstructure evolution of alloys in the Al-Cu-Fe-Mn-Ni system PhD Thesis Central South University, Changsha, P.R. China abstract
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) abstract
D. K. Mahajan, S. Basu, On the simulation of uniaxial, compressive behavior of amorphous, glassy polymers International Journal of Applied Mechanics 2 515-541 (2010) abstract
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) abstract
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) abstract
D. K. Mahajan, B. Singh, S. Basu, Void nucleation and disentanglement in glassy amorphous polymers Physical Review E 82 011803 (2010) abstract
J. Rogal, P. G. Bolhuis, On the efficiency of biased sampling of the multiple state path ensemble Journal of Chemical Physics 133 034101 (2010) abstract
M. Friák, J. Neugebauer, Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys Intermetallics 18 1316-1321 (2010) abstract
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) abstract
W. A. 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) abstract
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) abstract
G. Cacciamani, A. Dinsdale, M. Palumbo, et al. The Fe-Ni system: thermodynamic modelling assisted by atomistic calculations Intermetallics 18 1148-1162 (2010) abstract
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) abstract
D. Peter, M. F. Wagner, G. Eggeler, Microstructural characterization of lamellar features in TiAl by FIB imaging Advanced Engineering Materials 12 447-452 (2010) abstract
R. Spatschek, A. Karma, Amplitude equations for polycrystalline materials with interaction between composition and Stress Physical Review B 81 214201 (2010) abstract
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) abstract
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) abstract
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) abstract
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) abstract
R. Spatschek, E. A. Brener, A. Karma, Phase field modeling of crack propagation Philosophical Magazine 91 75-95 (2010) abstract
M. Gross, F. Varnik, D. Raabe, et al. Small droplets on superhydrophobic substrates Physical Review E 81 051606 (2010) abstract
Y. Du, N. A. W. Holzwarth, First-principles study of LiPON and related solid electrolytes Physical Review B 81 184106 (2010) abstract
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) abstract
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) abstract
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) abstract
N. Wang, R. Spatschek, A. Karma, Multi-phase-field analysis of short-range forces between diffuse interfaces Physical Review E 81 051601 (2010) abstract
D. Medvedev, Lattice Boltzmann model for simulation of the electric breakdown in liquids Procedia Computer Science 1 811-818 (2010) abstract
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) abstract
L. Ferrighi, G. Madsen, B. Hammer, Alkane dimers interaction: a semi-local MGGA functional study Chemical Physics Letters 492 183-186 (2010) abstract
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) abstract
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) abstract
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) abstract
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) abstract
H.R. Chauke, B. Minisini, R. Drautz, et al. Theoretical investigation of the Pt3Al ground state Intermetallics 18 417-421 (2010) abstract
K. Kassner, R. Spatschek, C. Gugenberger, Phase-field modeling of surface diffusion International Journal of Materials Research 101 456-461 (2010) abstract
W. Guo, I. Steinbach, Multi-phase field study of the equilibrium state of multi-junctions International Journal of Materials Research 101 480-485 (2010) abstract
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) abstract
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) abstract
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) abstract
G. Ziegenhain, H. M. 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) abstract
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) abstract
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) abstract
D. G. 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) abstract
T. N. Todorov, D. Dundas, E. J. McEniry, Nonconservative generalized current-induced forces Physical Review B 81 075416 (2010) abstract
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) abstract
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) abstract
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) abstract
X. Zeng, A. Hartmaier, Modeling size effects on fracture toughness by dislocation dynamics Acta Materialia 58 301-310 (2010) abstract
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) abstract
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) abstract
M. Fleck, C. Hüter, D. Pilipenko, et al. Pattern formation during diffusion limited transformations in solids Philosophical Magazine 90 265-286 (2010) abstract
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) abstract
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 SPRINGER-VERLAG, STUTTGART 522 1-58 (2010) abstract
D. Peter, Mechanische und mikrostrukturelle Untersuchungen zum ein- und zweiachsigen Kriechverhalten hoch-niobhaltiger γ-TiAl-Legierungen. PhD Thesis Fakultät für Maschinenbau abstract
J. Hua, A. Hartmaier, Development of a method to determine Burgers vectors from atomistic data Journal of Physics: Conference Series 240 012010 (2010) abstract
V. Paidar, M. Čák, M. Šob, et al. Theoretical analysis of dislocation splittings in MoSi2 Journal of Physics: Conference Series 240 012007 (2010) abstract
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) abstract
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) abstract
N. Ahmed, Multiscale modeling of deformation of polycrystalline metals PhD Thesis Faculty of mechanical engineering, Ruhr-Universität Bochum, Germany abstract
B. Schmaling, A. Ma, A. Hartmaier, Transformation induced plasticity modelling based on micromechanical approaches MMM 2010 Conference Proceedings 532-535 (2010) abstract
I. Steinbach, X. Song, A. Hartmaier, Phase-field model with plastic flow for grain-growth in nanocrystalline material Philosophical Magazine 90 485-499 (2010) abstract
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