3 papers
cond-mat.mtrl-sci2025
Core structure of dislocations in ordered ferromagnetic FeCo
Aleksei Egorov, Antoine Kraych, Matous Mrovec +2
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We…
cond-mat.mtrl-sci2024
Development of an Atomic Cluster Expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer +4
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time sca…
cond-mat.mtrl-sci2024
Efficient parameterization of transferable Atomic Cluster Expansion for water
Eslam Ibrahim, Yury Lysogorskiy, Ralf Drautz
We present a highly accurate and transferable parameterization of water using the atomic cluster expansion (ACE). To efficiently sample liquid water, we propose a novel approach th…