Publications
A. Azócar Guzmán, J. Jeon, A. Hartmaier, et al. Hydrogen embrittlement at cleavage planes and grain boundaries in bcc iron—revisiting the first-principles cohesive zone model Materials 13 5785 (2020) abstract
M. A. Stricker, B. Yin, E. Mak, et al. Machine learning for metallurgy II. A neural-network potential for magnesium Physical Review Materials 4 103602 (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
R. Drautz, Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 100 249901 (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
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) abstract
W. Amin, M. A. Ali, N. Vajragupta, et al. Studying grain boundary strengthening by dislocation-based strain gradient crystal plasticity coupled with a multi-phase-field model Materials 12 2977 (2019) abstract
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) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
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) 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
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
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) 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
A. N. C. 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) abstract
I. Häusler, C. Schwarze, M. U. Bilal, et al. Precipitation of T1 and θ′ phase in Al-4Cu-1Li-0.25Mn during age hardening: Microstructural investigation and phase-field simulation Materials 10 117 (2017) abstract
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) abstract
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) abstract
A. N. C. Ladines, T. Hammerschmidt, R. Drautz, Structural stability of Fe-based topologically close-packed phases Intermetallics 59 59-67 (2015) abstract
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) abstract
M. Kanani, A. Hartmaier, R. Janisch, Interface properties in lamellar TiAl microstructures from density functional theory Intermetallics 54 154-163 (2014) abstract
T. Wang, G. Madsen, A. Hartmaier, Atomistic study of the influence of lattice defects on the thermal conductivity of silicon Modelling and Simulation in Materials Science and Engineering 22 035011 (2014) abstract
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) abstract
T. Hammerschmidt, A. Bialon, D. G. 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) abstract
C.-W. Cho, J. Ranke, J. Arning, et al. In silico modelling for predicting the cationic hydrophobicity and cytotoxicity of ionic liquids towards the Leukemia rat cell line, Vibrio fischeri and Scenedesmus vacuolatus based on molecular interaction potentials of ions SAR and QSAR in Environmental Research 24 863-882 (2013) abstract
U. Preiss, G. Steinfeld, H. Scherer, et al. Fluorinated weakly coordinating anions [M(hfip)6]– (M = Nb, Ta): syntheses, structural characterizations and computations ZAAC - Journal of Inorganic and General Chemistry 19 714-721 (2013) abstract
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) abstract
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) abstract
X. Pang, Z.Q. Liu, S.Q. Wang, et al. Effects of Bi segregation on the tensile properties of Cu/Cu3Sn(100) interface Microelectronics Reliability 51 2330-5 (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
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) abstract
T. Hammerschmidt, G. Madsen, J. Rogal, et al. From electrons to materials Physica Status Solidi B - Basic Solid State Physics 248 2213 (2011) abstract
A. Bialon, T. Hammerschmidt, R. Drautz, et al. Possible routes for synthesis of new boron-rich Fe-B and Fe1-xCrxB4 compounds Applied Physics Letters 98 081901-(1-3) (2011) abstract
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 INTECH, RIJEKA, CROATIA 129-164 (2011) 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
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
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) abstract
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) abstract
Export to BibTEX
