Advanced Study Group Ab Initio Based Modelling (ABM)
See also for this department: Members Publications
S. Shanmugam, M. Peterlechner, M. Iskandar, et al. Coherent twin-oriented Al3Sc-based precipitates in Al matrix Scripta Materialia 229 115351 (2023) abstract
N. Wang, T. Hammerschmidt, T. Hickel, et al. Influence of spin fluctuations on structural phase transitions of iron Physical Review B 107 104108 (2023) abstract
A. Gupta, B. Tas, D. Korbmacher, et al. A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3Sc Materials 14 1837 (2021) abstract
M. Grabowski, X. Zhang, O. Waseda, 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) abstract
X. Zhang, H. Wang, T. Hickel, et al. Mechanism of collective interstitial ordering in Fe-C alloys Nature Materials 19 849-854 (2020) abstract
L.-F. Zhu, F. Körmann, A. V. Ruban, et al. Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni Physical Review B 101 144108 (2020) abstract
H. I. Sözen, T. Hickel, J. Neugebauer, Impact of magnetism on the phase stability of rare-earth based hard magnetic materials Calphad 68 101731 (2020) abstract
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) abstract
S. Mu, R. J. Olsen, B. Dutta, et al. Unfolding the complexity of phonon quasi-particle physics in disordered materials npj Computational Materials 6 4 (2020) abstract
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) abstract
Y. Ikeda, I. Tanaka, J. Neugebauer, et al. Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy Physical Review Letters 3 113603 (2019) abstract
J. Janssen, S. Surendralal, Y. Lysogorskiy, et al. Pyiron: an integrated development environment for computational materials science Computational Materials Science 163 24-36 (2019) abstract
S. Katnagallu, B. Gault, B. Grabowski, et al. Advanced data mining in field ion microscopy Materials Characterization 146 307-318 (2018) abstract
X. Zhang, B. Grabowski, F. Körmann, et al. Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni Physical Review B 98 224106 (2018) abstract
I. Stockem, A. Bergman, A. Glensk, et al. Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: A combined spin and ab initio molecular dynamics study Physical Review Letters 121 125902 (2018) abstract
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) abstract
Y. Ikeda, F. Körmann, I. Tanaka, et al. Impact of chemical fluctuations on Stacking-Fault energies of CrCoNi and CrMnFeCoNi high-entropy alloys from first principles Entropy 20 655 (2018) abstract
A. Gupta, V. Kulitcki, B. T. Kavakbasi, et al. Non-monotonic effect of precipitation on grain boundary diffusion in Al-based alloys Physical Review Materials 2 073801 (2018) abstract
A. Gupta, V. Kulitcki, B. Kavakbasi, et al. Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys Physical Review Materials 2 073801 (2018) abstract
B. Weise, B. Dutta, N. Teichert, et al. Role of disorder when upscaling magnetocaloric Ni-Co-Mn-Al Heusler alloys from thin films to ribbons Scientific Reports 8 9147 (2018) abstract
C. Hüter, P. Shanthraj, E. J. McEniry, et al. Multiscale modelling of hydrogen transport and segregation in polycrystalline steels Metals 8 430 (2018) abstract
X. Zhang, B. Grabowski, T. Hickel, et al. Calculating free energies of point defects from ab initio Computational Materials Science 148 249-259 (2018) abstract
Y. Gong, B. Grabowski, A. Glensk, et al. Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Physical Review B 97 214106 (2018) abstract
E. J. McEniry, T. Hickel, J. Neugebauer, Ab initio simulation of hydrogen-induced decohesion in cementite-containing microstructures Acta Materialia 150 53-58 (2018) abstract
A. Waske, B. Dutta, N. Teichert, et al. Coupling phenomena in magnetocaloric materials Energy Technology 6 1429-1447 (2018) abstract
R. Hadian, B. Grabowski, M. Finnis, et al. Migration mechanisms of a faceted grain boundary Physical Review Materials 2 043601 (2018) abstract
D. Korbmacher, J. von Pezold, S. Brinckmann, et al. Modeling of phase equilibria in Ni-H: Bridging the atomistic with the continuum scale Metals 8 280 (2018) abstract
Y. Ikeda, F. Körmann, B. Dutta, et al. Temperature-dependent phonon spectra of magnetic random solid solutions Computational Materials 4 7 (2018) abstract
B. Dutta, F. Körmann, T. Hickel, et al. Impact of Co and Fe doping on the martensitic transformation and the magnetic properties in Ni-Mn-based Heusler alloys Physica Status Solidi b 255 1700455 (2018) abstract
C. Liebscher, M. Yao, P. Dey, et al. Tetragonal fcc-Fe induced by kappa-carbide precipitates: Atomic scale insights from correlative electron microscopy, atom probe tomography, and density functional theory Physiacal Review Materials 2 023804 (2018) abstract
L. Zhu, B. Grabowski, J. Neugebauer, Efficient approach to compute melting properties fully from ab initio with application to Cu Physical Review B 96 224202 (2017) abstract
M. J. Yao, E. Welsch, D. Ponge, et al. Strengthening and strain hardening mechanisms in a precipitation-hardened high-Mn lightweight steel Acta Materialia 140 258-273 (2017) abstract
A. Leineweber, T. Hickel, B. Azimi-Manavi, et al. Crystal structures of Fe4C vs. Fe4N analysed by DFT calculations: Fcc-based interstitial superstructures explored Acta Materialia 140 433-442 (2017) abstract
Z. Li, F. Körmann, B. Grabowski, et al. Ab initio assisted design of quinary dual-phase high-entropy alloys with transformation-induced plasticity Acta Materialia 136 262-270 (2017) abstract
T. A. Timmerscheidt, P. Dey, D. Bogdanovski, et al. The role of κ-carbides as hydrogen traps in high-Mn steels Metals 7 264 (2017) abstract
E. J. 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) abstract
C. Hüter, J. Neugebauer, G. Boussinot, et al. Modelling of grain boundary dynamics using amplitude equations Continuum Mechanics and Thermodynamics 29 895-911 (2017) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Origin of structural modulations in ultrathin Fe films on Cu(001) Physical Review Letters 118 236101 (2017) abstract
L. Huber, B. Grabowski, M. Militzer, et al. Ab initio modelling of solute segregation energies to a general grain boundary Acta Materialia 132 138-148 (2017) abstract
C. Freysoldt, On-the-fly parameterization of internal coordinate force constants for quasi-Newton geometry optimization in atomistic calculations Computational Materials Science 133 71-81 (2017) abstract
C. Schwarze, A. Gupta, T. Hickel, et al. Phase-field study of ripening and rearrangement of precipitates under chemomechanical coupling Physical Review B 95 174101 (2017) abstract
X. Zhang, B. Grabowski, F. Körmann, et al. Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures Physical Review B 95 165126 (2017) abstract
A. Gupta, B. T. Kavakbasi, B. Dutta, et al. Low-temperature features in the heat capacity of unary metals and intermetallics for the example of bulk aluminum and Al3Sc Physical Review B 95 094307 (2017) abstract
P. Dey, R. Nazarov, B. Dutta, et al. Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C κ carbides Physical Review B 95 104108 (2017) abstract
Z. Pei, X. Zhang, T. Hickel, et al. Atomic structures of twin boundaries in hexagonal close-packed metallic crystals with particular focus on Mg Computational Materials 3 6 (2017) abstract
A. Kwiatkowski da Silva, G. P. Leyson, M. Kuzmina, et al. Confined chemical and structural states at dislocations in Fe–9wt%Mn steels: A correlative TEM-atom probe study combined with multiscale modelling Acta Materialia 124 305-315 (2017) abstract
W. Ko, S. Maisel, B. Grabowski, et al. Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys Acta Materialia 123 90-101 (2017) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Interplay between interstitial displacement and displacive lattice transformations Physical Review B 94 104109 (2016) abstract
D. Di Stefano, R. Nazarov, T. Hickel, et al. First-principles investigation of hydrogen interaction with TiC precipitates in α-Fe Physical Review B 93 184108 (2016) abstract
C. P. Race, R. Hadian, J. von Pezold, et al. Mechanisms and kinetics of the migration of grain boundaries containing extended defects Physical Review B 92 174115 (2015) abstract
D. C. Ma, B. Grabowski, F. Körmann, et al. Ab initio thermodynamics of the CoCrFeMnNi high entropy alloy: Importance of entropy contributions beyond the configurational one Acta Materialia 100 90-97 (2015) abstract
W. S. Ko, B. Grabowski, J. Neugebauer, Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition Physical Review B 92 134107 (2015) abstract
D. Ma, M. Friák, J. von Pezold, et al. Ab initio study of compositional trends in solid solution strengthening in metals with low Peierls stress Acta Materialia 98 367-376 (2015) abstract
K. Bhogireddy, C. Hüter, J. Neugebauer, et al. From wetting to melting along grain boundaries using phase field and sharp interface methods Computational Materials Science 108 293-300 (2015) abstract
L.-F. Huang, B. Grabowski, E. McEniry, et al. Importance of coordination number and bond length in titanium revealed by electronic structure investigations Physica Status Solidi B 252 1907-1924 (2015) abstract
A. Glensk, B. Grabowski, T. Hickel, et al. Understanding anharmonicity in the fcc materials: From its origin to ab initio strategies beyond the quasiharmonic approximation Physical Review Letters 114 195901 (2015) abstract
B. Dutta, T. Hickel, J. Neugebauer, et al. Interplay of strain and interdiffusion in Heusler alloy bilayers Physica Status Solidi RRL 9 321-325 (2015) abstract
B. Grabowski, A. Glensk, T. Hickel, et al. Random phase approximation up to the melting point: Impact of anharmonicity and nonlocal many-body effects on the thermodynamics of Au Physical Review B 91 201103 (2015) abstract
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) abstract
O. Güvenc, F. Roters, T. Hickel, et al. ICME for crashworthiness of TWIP steels: From ab initio to the crash performance JOM 67 120-128 (2015) abstract
F. Körmann, B. Grabowski, B. Dutta, et al. Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment Physical Review Letters 113 165503 (2014) abstract
J. Millán, S. Sandlöbes, A. Al-Zubi, et al. Designing Heusler nanoprecipitates by elastic misfit stabilization in Fe-Mn maraging steels Acta Materialia 76 94-105 (2014) abstract
T. Hickel, S. Sandlöbes, R.K.W. Marceau, et al. Impact of nanodiffusion on the stacking fault energy in high-strength steels Acta Materialia 75 147-155 (2014) abstract
M. Palumbo, S. G. Fries, A. Dal Corso, et al. Reliability evaluation of thermophysical properties from first-principles calculations Journal of Physics: Condensed Matter 26 335401 (2014) abstract
V. Sai Pavan Bhogireddy, C. Hüter, J. Neugebauer, et al. Phase-field modeling of grain-boundary premelting using obstacle potentials Physical Review E 90 012401 (2014) abstract
R. Nazarov, T. Hickel, J. Neugebauer, Ab initio study of H-vacancy interactions in fcc metals: implications for the formation of superabundant vacancies Physical Review B 89 144108 (2014) abstract
A. Glensk, B. Grabowski, T. Hickel, et al. Breakdown of the Arrhenius Law in describing vacancy formation energies: the importance of local anharmonicity revealed by ab initio thermodynamics Physical Review X 4 011018 (2014) abstract
F. Körmann, A. A. H. Breidi, S. L. Dudarev, et al. Lambda transitions in materials science: recent advances in CALPHAD and first-principles modelling Physica Status Solidi B 251 53-80 (2014) abstract
T. Hickel, U. R. Kattner, S. G. Fries, Computational thermodynamics: recent developments and future potential and prospects Physica Status Solidi B 251 9-13 (2014) abstract
J. Rogal, S. V. Divinski, M. Finnis, et al. Perspectives on point defect thermodynamics Physica Status Solidi B 251 97-129 (2014) abstract
A. Behler, N. Teichert, B. Dutta, et al. Thickness dependent exchange bias in martensitic epitaxial Ni-Mn-Sn thin films AIP Advances 3 122112 (2013) abstract
F. Körmann, B. Grabowski, P. Söderlind, et al. Thermodynamic modelling of chromium: strong and weak magnetic coupling Journal of Physics: Condensed Matter 25 425401 (2013) abstract
J. Neugebauer, T. Hickel, Density functional theory in materials science WIREs Computational Molecular Science 3 438-448 (2013) abstract
Y. Ouyang, X. Tong, C. Li, et al. Thermodynamic and physical properties of FeAl and Fe3Al: an atomistic study by EAM simulation Physica B 407 4530-4536 (2012) abstract
T. Hickel, M. Uijttewaal, A. Al-Zubi, et al. Ab initio-based prediction of phase diagrams: application to magnetic shape memory alloys Advanced Engineering Materials 14 547-561 (2012) abstract
M. Schick, B. Hallstedt, A. Glensk, et al. Combined ab initio, experimental, and CALPHAD approach for an improved thermodynamic evaluation of the Mg-Si system CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 37 77-86 (2012) abstract
S. Sandlöbes, M. Friák, S. Zäfferer, et al. The relation between ductility and stacking fault energies in Mg and Mg-Y alloys Acta Materialia 60 3011-3021 (2012) abstract
R. Nazarov, T. Hickel, J. Neugebauer, Vacancy formation energies in fcc metals: influence of exchange-correlation functionals and correction schemes Physical Review B 85 144118 (2012) abstract
U. Aydin, L. Ismer, T. Hickel, et al. Solution enthalpy of hydrogen in fourth row elements: systematic trends derived from first principles Physical Review B 85 155144 (2012) abstract
F. Körmann, A. Dick, B. Grabowski, et al. Atomic forces at finite magnetic temperatures: phonons in paramagnetic iron Physical Review B 85 125104 (2012) abstract
D. Holec, M. Friák, J. Neugebauer, et al. Trends in the elastic response of binary early transition metal nitrides Physical Review B 85 064101 (2012) abstract
L. Zhu, M. Friák, A. Dick, et al. First-principles study of the thermodynamic and elastic properties of eutectic Fe-Ti alloys Acta Materialia 60 1594-1602 (2012) abstract
T. Hickel, B. Grabowski, F. Körmann, et al. Advancing density functional theory to finite temperatures: methods and applications in steel design Journal of Physics: Condensed matter 24 053202 (2012) abstract
B. Grabowski, P. Söderlind, T. Hickel, et al. Temperature-driven phase transitions from first principles including all relevant excitations: the fcc-to-bcc transition in Ca Physical Review B 84 214107 (2011) abstract
M. Siewert, M. Gruner, A. Dannenberg, et al. Designing shape-memory Heusler alloys from first-principles Applied Physics Letters 99 191904 (2011) abstract
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) abstract
M. Friák, T. Hickel, B. Grabowski, et al. Methodological challenges in combining quantum-mechanical and continuum approaches for materials science applications European Physical Journal Plus 126 101 (2011) abstract
A. Dick, F. Körmann, T. Hickel, et al. Ab initio based determination of thermodynamic properties of cementite including vibronic, magnetic and electronic excitations Physical Review B 84 125101 (2011) abstract
J. von Pezold, L. Lymperakis, J. Neugebauer, Hydrogen-enhanced local plasticity at dilute bulk H concentrations: The role of H-H interactions and the formation of local hydrides Acta Materialia 59 2969-2980 (2011) abstract
T. Gebhardt, D. Music, M. Ekholm, et al. The influence of additions of Al and Si on the lattice stability of fcc and hcp Fe–Mn random alloys Journal of Physics: Condensed Matter 23 246003 (2011) abstract
B. Grabowski, T. Hickel, J. Neugebauer, Formation energies of point defects at finite temperatures Physica Status Solidi B 248 1295–1308 (2011) abstract
A. Abbasi, A. Dick, T. Hickel, et al. First-principles investigation of the effect of carbon on the stacking fault energy of Fe–C alloys Acta Materialia 59 3041-3048 (2011) abstract
A. Udyansky, J. von Pezold, A. Dick, et al. Orientational ordering of interstitial atoms and martensite formation in dilute Fe-based solid solutions Physical Review B 83 184112 (2011) abstract
F. Körmann, A. Dick, T. Hickel, et al. Role of spin quantization in determining the thermodynamic properties of magnetic transition metals Physical Review B 83 165114 (2011) abstract
M. Friák, T. Hickel, F. Körmann, et al. Determining the elasticity of materials employing quantum-mechanical approaches: from the electronic ground state to the limits of materials stability Steel Research International 82 86-100 (2011) abstract
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
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
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
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
M. Friák, J. Neugebauer, Ab initio study of the anomalous volume-composition dependence in Fe-Al alloys Intermetallics 18 1316-1321 (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
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
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
L. Lymperakis, M. Friák, J. Neugebauer, Atomistic calculations on interfaces: bridging the length and time scales The European Physics Journal - Special Topics 177 41-57 (2009) abstract
A. Dick, T. Hickel, J. Neugebauer, The effect of disorder on the concentration-dependence of stacking fault energies in Fe1-xMnx - A first principles study Steel Research International 80 603 - 608 (2009) abstract
A. Udyansky, J. von Pezold, V. N. Bugaev, et al. Interplay between long-range elastic and short-range chemical interactions on Fe-C martensite formation Physical Review B 79 224112, 1-5 (2009) abstract
F. Körmann, A. Dick, T. Hickel, et al. Pressure dependence of the Curie temperature in bcc iron studied by ab initio simulations Physical Review B 79 184406-184411 (2009) abstract
B. Grabowski, L. Ismer, T. Hickel, et al. Ab initio up to the melting point: anharmonicity and vacancies in aluminium Physical Review B 79 134106, 1-16 (2009) abstract
W. A. Counts, M. Friák, D. Raabe, et al. Using ab initio calculations in designing bcc Mg–Li alloys for ultra-lightweight applications Acta Materialia 57 69-76 (2009) abstract
M. A. Uijttewaal, T. Hickel, J. Neugebauer, et al. Understanding the phase transitions of the Ni2MnGa magnetic shape memory system from first principles Physical Review Letters 102 035702, 1-4 (2009) abstract
T. Hickel, A. Dick, B. Grabowski, et al. Steel design from fully parameter-free ab initio computer simulations Steel Research International 80 4-8 (2009) abstract
F. Körmann, A. Dick, B. Grabowski, et al. Free energy of bcc iron: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions Physical Review B 78 033102 (2008) abstract
D. Ma, M. Friák, J. Neugebauer, et al. Multiscale simulation of polycrystal mechanics of textured β-Ti alloys using ab initio and crystal-based finite element methods Physica Status Solidi b 245 2642 - 2648 (2008) abstract
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