Atomic cluster expansion for accurate and transferable interatomic potentials R Drautz
Physical Review B 99 (1), 014104, 2019
616 2019 On the effect of alloy composition on martensite start temperatures and latent heats in Ni–Ti-based shape memory alloys J Frenzel, A Wieczorek, I Opahle, B Maaß, R Drautz, G Eggeler
Acta Materialia 90, 213-231, 2015
437 2015 First-principles study on the interaction of H interstitials with grain boundaries in YA Du, L Ismer, J Rogal, T Hickel, J Neugebauer, R Drautz
Physical Review B—Condensed Matter and Materials Physics 84 (14), 144121, 2011
299 2011 Metallic NiPS3 @NiOOH Core–Shell Heterostructures as Highly Efficient and Stable Electrocatalyst for the Oxygen Evolution Reaction B Konkena, J Masa, AJR Botz, I Sinev, W Xia, J Koßmann, R Drautz, ...
Acs Catalysis 7 (1), 229-237, 2017
257 2017 Magnetism and thermodynamics of defect-free Fe-Cr alloys TPC Klaver, R Drautz, MW Finnis
Physical Review B—Condensed Matter and Materials Physics 74 (9), 094435, 2006
241 2006 New Superconducting and Semiconducting Fe-B Compounds Predicted <?format ?>with an Ab Initio Evolutionary Search AN Kolmogorov, S Shah, ER Margine, AF Bialon, T Hammerschmidt, ...
Physical review letters 105 (21), 217003, 2010
232 2010 TCP phase predictions in Ni-based superalloys: structure maps revisited B Seiser, R Drautz, DG Pettifor
Acta Materialia 59 (2), 749-763, 2011
220 2011 Diffusion of solutes in fcc Cobalt investigated by diffusion couples and first principles kinetic Monte Carlo S Neumeier, HU Rehman, J Neuner, CH Zenk, S Michel, S Schuwalow, ...
Acta Materialia 106, 304-312, 2016
174 2016 Monte Carlo study of thermodynamic properties and clustering in the bcc Fe-Cr system MY Lavrentiev, R Drautz, D Nguyen-Manh, TPC Klaver, SL Dudarev
Physical Review B 75 (1), 014208, 2007
166 2007 Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon Y Lysogorskiy, C Oord, A Bochkarev, S Menon, M Rinaldi, ...
npj computational materials 7 (1), 97, 2021
154 2021 Atomic cluster expansion: Completeness, efficiency and stability G Dusson, M Bachmayr, G Csányi, R Drautz, S Etter, C van Der Oord, ...
Journal of Computational Physics 454, 110946, 2022
130 2022 Structure and magnetism in bcc-based iron-cobalt alloys A Díaz-Ortiz, R Drautz, M Fähnle, H Dosch, JM Sanchez
Physical Review B—Condensed Matter and Materials Physics 73 (22), 224208, 2006
125 2006 First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries J Wang, R Janisch, GKH Madsen, R Drautz
Acta Materialia 115, 259-268, 2016
117 2016 Valence-dependent analytic bond-order potential for transition metals R Drautz, DG Pettifor
Physical Review B—Condensed Matter and Materials Physics 74 (17), 174117, 2006
114 2006 Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy R Drautz, M Fähnle
Physical Review B 69 (10), 104404, 2004
113 2004 The design space of e (3)-equivariant atom-centered interatomic potentials I Batatia, S Batzner, DP Kovács, A Musaelian, GNC Simm, R Drautz, ...
arXiv preprint arXiv:2205.06643, 2022
107 2022 Atomic cluster expansion of scalar, vectorial, and tensorial properties including magnetism and charge transfer R Drautz
Physical Review B 102 (2), 024104, 2020
104 2020 pyiron: An integrated development environment for computational materials science J Janssen, S Surendralal, Y Lysogorskiy, M Todorova, T Hickel, R Drautz, ...
Computational Materials Science 163, 24-36, 2019
101 2019 Analytic bond-order potential for the gallium arsenide system DA Murdick, XW Zhou, HNG Wadley, D Nguyen-Manh, R Drautz, ...
Physical Review B—Condensed Matter and Materials Physics 73 (4), 045206, 2006
98 2006 Additive manufacturing of CMSX-4 Ni-base superalloy by selective laser melting: Influence of processing parameters and heat treatment I Lopez-Galilea, B Ruttert, J He, T Hammerschmidt, R Drautz, B Gault, ...
Additive Manufacturing 30, 100874, 2019
91 2019 