Atomistic Modelling and Simulation (AMS)
See also for this department: Members Publications
A. Egorov, A. Subramanyam, Z. Yuan, et al. Magnetic bond-order potential for iron-cobalt alloys Physical Review Materials 7 044403 (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
M. Rinaldi, Modelling magnetism from the electronic structure to continuum for iron and its alloys PhD Thesis Ruhr-Univerisität Bochum abstract
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) abstract
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) abstract
M. Morales Cócera, Sampling equilibrium states in 2D Lennard-Jones systems with Boltzmann generators Master Thesis Ruhr-Universität Bochum abstract
S. J. J. 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) abstract
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) abstract
H. Kulik, T. Hammerschmidt, J. Schmidt, et al. Roadmap on machine learning in electronic structure Electronic Structure 4 023004 (2022) abstract
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) abstract
I. S. Gordeev, L. Kolotova, S. Starikov, Formation of metastable aluminum silicide as intermediate stage of Al-Si alloy crystallization Scripta Materialia 210 114481 (2022) abstract
A. Bochkarev, Y. Lysogorskiy, S. Menon, et al. Efficient parametrization of the atomic cluster expansion Physical Review Materials 6 013804 (2022) abstract
T. Hammerschmidt, J. Rogal, E. Bitzek, et al. Atomic-scale modeling of superalloys Nickel base single crystals across length scales ELSEVIER 341-360 (2022) abstract
S. Menon, Y. Lysogorskiy, J. Rogal, et al. Automated free-energy calculation from atomistic simulations Physical Review Materials 5 103801 (2021) abstract
S. Starikov, D. Smirnova, Optimized interatomic potential for atomistic simulation of Zr-Nb alloy Computational Materials Science 197 110581 (2021) abstract
L. Romaner, T. Pradhan, R. Drautz, et al. Theoretical investigation of the 70.5 mixed dislocations in body-centered cubic transition metals Acta Materialia 217 117154 (2021) abstract
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) abstract
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) abstract
A. Ferrari, Y. Lysogorskiy, R. Drautz, Design of refractory compositionally complex alloys with optimal mechanical properties Physical Review Materials 5 063606 (2021) abstract
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) abstract
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) abstract
S. Syubaev, E. Mitsai, S. Starikov, et al. Laser-printed hemispherical silicon Mie resonators Optics Letters 46 2304-2307 (2021) abstract
P. Maffettone, L. Banko, P. Cui, et al. Crystallography companion agent for high-throughput materials discovery Nature Computational Science 1 290-297 (2021) abstract
J. Jenke, A. N. C. 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) abstract
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) abstract
M. A. Korneva, S. Starikov, A. P. Zhilyaev, et al. Atomistic modeling of grain boundary migration in nickel Advanced Engineering Materials 22 2000115 (2020) abstract
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) abstract
R. Drautz, From electrons to interatomic potentials for materials simulations Topology, Entanglement, and Strong Correlations Modeling and Simulation FORSCHUNGSZENTRUM JüLICH JüLICH 10 Chapter 3 (2020) abstract
A. Saxena, Machine learning the formation of defect phases in aluminium alloys Master Thesis Ruhr-Universität Bochum 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
D. Ivanova, Atomistic modelling of the interface between fcc and σ phases Master Thesis Ruhr-Universität Bochum abstract
S. Amariamir, Combining active and transfer learning for data-guided search of new materials Master Thesis Ruhr-Universität Bochum abstract
S. D. P. 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) abstract
R. Drautz, Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer Physical Review B 102 024104 (2020) abstract
S. Pemma, Detection of hydrogen in Ti/Mo carbides of steels: an atom probe study combined with atomistic simulation Master Thesis Ruhr Universität Bochum abstract
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) abstract
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) abstract
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) abstract
F. O. Okoro, Atomistic diffusion processes in Ni-based superalloys - model systems with up to four components Master Thesis Ruhr-Universität Bochum abstract
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) abstract
S. Starikov, M. Mrovec, R. Drautz, Study of grain boundary self-diffusion in iron with different atomistic models Acta Materialia 188 560-569 (2020) abstract
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) abstract
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) abstract
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) abstract
A. N. C. 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) 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
A. Jana, S. Sridar, S. G. Fries, et al. Thermodynamic modelling of the Ni–Zr system Intermetallics 116 106640 (2020) abstract
S. E. Restrepo, M. Mrovec, A. T. Paxton, Density functional theory calculations of iron - vanadium carbide interfaces and the effect of hydrogen International Journal of Hydrogen Energy 45 2382-2389 (2020) abstract
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) abstract
J. Rogal, E. Schneider, M. Tuckerman, Neural-network-based path collective variables for enhanced sampling of phase transformations Physical Review Letters 123 245701 (2019) abstract
N. Wang, Atomistic modelling and simulations of magnetic transition metals PhD Thesis Ruhr-Univesität Bochum abstract
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) 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
R. Drautz, Erratum: Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 100 249901 (2019) abstract
A. Ferrari, M. F. 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) abstract
A. Ferrari, Atomistic understanding and design of Ti-Ta-based shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
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) abstract
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) 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
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) abstract
D. G. Sangiovanni, J. Klarbring, D. Smirnova, et al. Superioniclike diffusion in an elemental crystal: bcc titanium Physical Review Letters 123 105501 (2019) abstract
B. Bocklund, R. Otis, A. Egorov, et al. ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg MRS Communications: Artificial Intelligence Research Letter 9 618-627 (2019) abstract
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) 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
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) abstract
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) abstract
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) 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
P. Wang, J. Koßmann, U. R. Kattner, et al. Thermodynamic assessment of the Co-Ta system Calphad 64 205-212 (2019) abstract
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) abstract
A. Ferrari, D. G. Sangiovanni, J. Rogal, et al. First-principles characterization of reversible martensitic transformations Physical Review B 99 094107 (2019) abstract
A. P. A. Subramanyam, A. Azócar Guzmán, S. Vincent, et al. Ab initio study of the combined effects of alloying elements and H on grain boundary cohesion in ferritic steels Metals 9 291 (2019) abstract
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) abstract
D. Qiu, P. Zhao, C. Shen, et al. Predicting grain boundary structure and energy in BCC metals by integrated atomistic and phase-field modeling Acta Materialia 164 799-809 (2019) abstract
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) abstract
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) abstract
R. Drautz, Atomic cluster expansion for accurate and transferable interatomic potentials Physical Review B 99 014104 (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
A. G. Kiiamov, Y. Lysogorskiy, F. G. Vagizov, et al. Vibrational properties and magnetic specific heat of the covalent chain antiferromagnet RbFeSe2 Physical Review B 98 214411 (2018) abstract
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) abstract
J. Jenke, A. P. A. Subramanyam, M. Densow, et al. Electronic structure based descriptor for characterizing local atomic environments Physical Review B 98 144102 (2018) abstract
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) 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
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) abstract
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) abstract
A. Katre, J. Carrete, T. Wang, et al. Phonon transport unveils the prevalent point defects in GaN Physical Review Materials 2 050602 (2018) abstract
R. Stern, T. Wang, J. Carrete, et al. Influence of point defects on the thermal conductivity in FeSi Physical Review B 97 195201 (2018) abstract
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) abstract
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) abstract
D. Edström, D. G. Sangiovanni, L. Hultman, et al. Elastic properties and plastic deformation of TiC- and VC-based pseudobinary alloys Acta Materialia 144 376-385 (2018) abstract
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) abstract
D. G. 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) abstract
A. Mishra, First principles calculations on field evaporation from metal surfaces Master Thesis MPIE Düsseldorf, Ruhr-Universität Bochum abstract
A. Izardar, Investigation of self-diffusion in Mo using classical molecular dynamics simulations Master Thesis Ruhr-Universität Bochum abstract
T. Pradhan, Comparison of various interatomic potentials for point-defect migration in transition metals Master Thesis Ruhr-Universität Bochum abstract
T. Chakraborty, Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys PhD Thesis Ruhr-Universität Bochum abstract
Q. Zheng, A. B. Mei, M. Tuteja, et al. Phonon and electron contributions to the thermal conductivity of VNχ epitaxial layers Physical Review Materials 1 065002 (2017) abstract
H. Alvaro Galue, G. Díaz Leines, Origin of spectral band patterns in the cosmic unidentified infrared emission Physical Review Letters 119 171102 (2017) abstract
D. M. Alfaouri, Atomistic modeling of interfaces between topologically close-packed and cubic structures Master Thesis Ruhr-Universität Bochum abstract
D. Gambino, D. G. 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) abstract
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) abstract
Y. Liang, Nucleation in Ni-Al alloys - an atomistic study Master Thesis Ruhr-Universität Bochum abstract
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) abstract
A. Marusczyk, Ab-initio modeling of HE-NCM as cathode materials for Lithium-Ion batteries PhD Thesis Ruhr-Universität Bochum 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
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) 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
M. Densow, Accessing descriptions for transferability using high-throughput calculations Master Thesis Ruhr-Universität Bochum abstract
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) 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
M. Mikula, D. G. 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) abstract
Y. Lin, M. Mrovec, V. Vitek, Development of bond-order potentials for bcc transition metals Solid State Phenomena 258 3-10 (2017) abstract
J. Carrete, B. Vermeersch, A. Katre, et al. almaBTE: A solver of the space-time dependent Boltzmann transport equation for phonons in structured materials Computer Physics Communications 220 351-362 (2017) abstract
R. Stern, Thermal effects on electrical and dynamical properties of solids PhD Thesis Ruhr-Universität Bochum abstract
D. Edström, D. G. 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) abstract
S. Menon, Transition path sampling of seeded nucleation during solidification in nickel Master Thesis Ruhr-Universität Bochum abstract
M. Mikula, M. Truchlý, D. G. 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) abstract
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) abstract
T. Wang, J. Carrete, A. Roekeghem, et al. Ab initio phonon scattering by dislocations Physical Review B 95 7 (2017) abstract
B. Dongre, T. Wang, G. Madsen, Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity Modelling and Simulation in Materials Science and Engineering 25 8 (2017) abstract
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) abstract
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) abstract
J. Wang, Structural transformations in Fe-C alloys: Atomistic modeling of grain boundaries and segregation in α iron PhD Thesis Ruhr-Universität Bochum abstract
S. Bhattacharya, G. Madsen, A novel p-type half-Heusler from high-throughput transport and defect calculations Journal of Materials Chemistry C 4 11261-11268 (2016) abstract
R. Stern, G. Madsen, Ab initio investigation of the anomalous phonon softening in FeSi Physical Review B 94 144304 (2016) abstract
P.A.T. Olsson, M. Mrovec, M. Kroon, First principles characterisation of brittle transgranular fracture of titanium hydrides Acta Materialia 118 362-373 (2016) abstract
Y. Lin, M. Mrovec, V. Vitek, Importance of inclusion of the effect of s electrons into bond-order potentials for transition bcc metals with d-band mediated bonding Modelling and Simulation in Materials Science and Engineering 24 085001 (2016) abstract
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) abstract
X. Zhang, T. Hickel, J. Rogal, et al. Interplay between interstitial displacement and displacive lattice transformations Physical Review B 94 104109 (2016) abstract
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) 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
S. Bhattacharya, R. Chmielowski, G. Dennler, et al. Novel ternary sulfide thermoelectric materials from high throughput transport and defect calculations Journal of Materials Chemistry A 4 11086-11093 (2016) abstract
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) abstract
R. Stern, B. Dongre, G. Madsen, Extrinsic doping of the half-Heusler compounds Nanotechnology 27 334002 (2016) abstract
M. F. Schröder, Lattice dynamics in hybrid-perovskites Master Thesis Ruhr-Universität Bochum abstract
V. Paidar, M. Čák, Three types of dislocation core structure in B2 alloys Intermetallics 73 21-25 (2016) abstract
A. P. A. Subramanyam, A first principles study of effects of manganese on hydrogen embrittlement of a carbon segregated E5 (310)[00]) grain boundary in α iron Master Thesis Ruhr-Universität Bochum 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
A. Bialon, T. Hammerschmidt, R. Drautz, Three-parameter crystal-structure prediction for sp-d‐valent compounds Chemistry of Materials 28 2550-2556 (2016) abstract
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) abstract
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) abstract
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) abstract
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) abstract
G. Díaz Leines, J. Rogal, Comparison of minimum-action and steepest-descent paths in gradient systems Physical Review E 93 022307 (2016) abstract
R. Chmielowski, S. Bhattacharya, W. Xie, et al. High thermoelectric performance of tellurium doped paracostibite Journal of Materials Chemistry C 15 3094-3100 (2016) abstract
T. Hammerschmidt, A. N. C. 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) abstract
J. Duncan, A. N. Harjunmaa, R. Terrell, et al. Collective atomic displacements during complex phase boundary migration in solid-solid phase transformations Physical Review Letters 116 035701 (2016) abstract
T. Wang, C. Begau, G. Sutmann, et al. Large scale molecular dynamics simulation of microstructure formation during thermal spraying of pure copper Surface and Coatings Technology 280 72-80 (2015) abstract
B. Dongre, The effect of a vacancy on the thermal conductivity of Stillinger-Weber silicon Master Thesis Ruhr-Universität Bochum 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
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) abstract
S. Bhattacharya, G. Madsen, High-throughput exploration of alloying as design strategy for thermoelectrics Physical Review B 92 085205 (2015) abstract
C. Park, DFT+U calulations of delithiation at Σ2 tilt grain boundary in Li[Co1/3Ni1/3Mn1/3]O2 cathode material for Lithium-ion battery Master Thesis Ruhr-Universität Bochum abstract
A. Katre, Modelling thermal transport in nanostructured materials PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
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) abstract
T. Wang, Large-scale molecular dynamics simulation of growth, microstructure and properties of thermal-sprayed coatings PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
A. N. C. Ladines, Influence of light elements on precipitates of complex phases in steel PhD Thesis Ruhr-Universität Bochum abstract
C. Teijeiro Barjas, T. Hammerschmidt, R. Drautz, et al. Parallel bond order potentials for materials science simulations Proceedings of the 4th International Conference on Parallel, Distributed, Grid and Cloud Computing for Engineering (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
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) 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
S. Bhattacharya, N. S. H. Gunda, R. Stern, et al. Achieving optimum carrier concentrations in p-doped SnS thermoelectrics Physical Chemistry Chemical Physics 17 9161-9166 (2015) abstract
J. Gehrmann, D. G. 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) abstract
M. Ford, D. G. Pettifor, R. Drautz, Non-collinear magnetism with analytic bond-order potentials Journal of Physics: Condensed Matter 27 086002 (2015) abstract
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) abstract
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) 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
N. S. H. Gunda, Coarse grained lattice dynamics using compressive sensing Master Thesis Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany abstract
S. Schuwalow, J. Rogal, R. Drautz, Vacancy mobility and interaction with transition metal solutes in Ni Journal of Physics: Condensed Matter 26 485014 (2014) abstract
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) abstract
T. Schablitzki, Atomistic study of kinetic processes of solid-state phase transformation in FeCr with topological fingerprints PhD Thesis Ruhr-Universität Bochum, ICAMS, AMS, Bochum, Germany abstract
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) abstract
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) abstract
P. Xiao, D. Sheppard, J. Rogal, et al. Solid-state dimer method for calculating solid-solid phase transitions The Journal of Chemical Physics 140 174104 (2014) abstract
R. Drautz, I. Steinbach, Applications of scale-bridging to computational materials design Modelling and Simulation in Materials Science and Engineering 22 030201 (2014) abstract
J. Drain, R. Drautz, D. G. Pettifor, Magnetic analytic bond-order potential for modeling the different phases of Mn at zero Kelvin Physical Review B 89 134102 (2014) abstract
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) abstract
N. Hatcher, G. Madsen, R. Drautz, Parameterized electronic description of carbon cohesion in iron grain boundaries Journal of Physics: Condensed Matter 26 145502 (2014) abstract
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) 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
Y. Zhou, Z. Yang, T. Wang, et al. Crack propagation behaviours at Cu/SiC interface by molecular dynamics simulation Computational Materials Science 82 17-25 (2014) abstract
M. Palumbo, S. G. 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) abstract
J. Rogal, S. V. Divinski, M. Finnis, et al. Perspectives on point defect thermodynamics Physica Status Solidi B 251 97-129 (2014) abstract
L. Bjerg, B. B. Iversen, G. Madsen, Modeling the thermal conductivity of the zinc antimonides ZnSb and Zn4Sb3 Physical Review B 89 024304 (2014) abstract
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) 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
M. S. Schmøkel, L. Bjerg, F. K. Larsen, et al. Comparative study of X-ray charge density data on CoSb3 Acta. Cryst. Sect. A 69 570 (2013) abstract
H. R. 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) abstract
I. Opahle, A. Parma, E. J. McEniry, et al. High-throughput study of the structural stability and thermoelectric properties of transition metal silicides New Journal of Physics 15 105010 (2013) abstract
A. Katre, R. Drautz, G. Madsen, Modelling the lattice dynamics in SixGe1-x alloys Journal of Physics: Condensed Matter 25 365403 (2013) abstract
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) abstract
A. Koitzsch, T.K. Kim, U. Treske, et al. Band-dependent emergence of heavy quasiparticles in CeCoIn5 Physical Review B 88 035124 (2013) abstract
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) abstract
A. Bialon, The iron-boron system : ordered structures and point defects PhD Thesis Ruhr-Universität Bochum abstract
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) abstract
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) abstract
B. Seiser, D. G. Pettifor, R. Drautz, Analytic bond-order potential expansion of recursion-based methods Physical Review B 87 094105 (2013) abstract
E. J. McEniry, R. Drautz, G. Madsen, Environmental tight-binding modelling of nickel and cobalt clusters Journal of Physics: Condensed Matter 25 115502 (2013) abstract
D. G. 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) abstract
H. R. 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) abstract
M. S. Schmokel, L. Bjerg, J. Overgaard, et al. Pushing X-ray electron densities to the limit: thermoelectric CoSb3 Angewandte Chemie - International Edition 52 1503-1506 (2013) abstract
T. P. Klaver, G. Madsen, R. Drautz, A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes Intermetallics 31 137-144 (2012) abstract
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) 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
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) abstract
N. Hatcher, G. Madsen, R. Drautz, DFT-based tight-binding modeling of iron-carbon Physical Review B 86 155115 (2012) abstract
L. Bjerg, G. Madsen, B. Iversen, Ab initio calculations of intrinsic point defects in ZnSb Chemistry of Materials 24 2111−2116 (2012) abstract
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) abstract
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) abstract
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) 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
R. Drautz, D. G. Pettifor, Valence-dependent analytic bond-order potential for magnetic transition metals Physical Review B 84 214114 (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
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) abstract
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) abstract
L. Ferrighi, G. Madsen, B. Hammer, Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces Journal of Chemical Physics 135 084704 (2011) abstract
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) abstract
L. Bjerg, G. Madsen, B. Iversen, Enhanced thermoelectric properties in zinc antimonides Chemistry of Materials 23 3907-3914 (2011) abstract
E. J. McEniry, G. Madsen, J. Drain, et al. Tight-binding simulation of transition-metal alloys Journal of Physics: Condensed Matter 23 276004 (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
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) abstract
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) abstract
G. Madsen, E. J. McEniry, R. Drautz, Optimized orthogonal tight-binding basis: Application to iron Physical Review B 83 184119 (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
B. Seiser, R. Drautz, D. G. Pettifor, TCP phase predictions in Ni-based superalloys: Structure maps revisited Acta Materialia 59 749-763 (2011) abstract
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) 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
S. Johnsen, M. Christensen, B. Thomsen, et al. Barium dynamics in noble-metal clathrates Phys. Rev. B 82 184303 (2010) abstract
J. Rogal, W. Lechner, J. Juraszek, et al. The reweighted path ensemble Journal of Chemical Physics 133 174109 (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. 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
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
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
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
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
Y. Du, N. A. W. Holzwarth, First-principles study of LiPON and related solid electrolytes Physical Review B 81 184106 (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
H.R. Chauke, B. Minisini, R. Drautz, et al. Theoretical investigation of the Pt3Al ground state Intermetallics 18 417-421 (2010) abstract
T. N. Todorov, D. Dundas, E. J. McEniry, Nonconservative generalized current-induced forces Physical Review B 81 075416 (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
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
T. Hammerschmidt, R. Drautz, D. G. Pettifor, Atomistic modelling of materials with bond-order potentials International Journal of Materials Research 100 1479-1487 (2009) abstract
L. Ferrighi, B. Hammer, G. Madsen, 2D-3D transition for cationic and anionic gold clusters: A kinetic energy density functional study Journal of the American Chemical Society 131 10605-10609 (2009) 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
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) abstract
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) abstract
R. Garg, V. Haxha, M. A. Migliorato, et al. Strain dependence of piezoelectric coefficients for pseudomorphically grown semiconductors Microelectronics Journal 40 601-603 (2009) abstract
T. Hammerschmidt, R. Drautz, Bond-order potentials for bridging the electronic to atomistic modelling hierarchies Multiscale Simulation Methods in Molecular Science JOHN VON NEUMANN INSTITUTE FOR COMPUTING, JüLICH 229-246 (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
T. Qin, R. Drautz, D. G. Pettifor, Equation of state for transition metals Physical Review B 77 220103,1-4 (2008) abstract
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) abstract
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