Aleksei Egorov, Antoine Kraych, Matous Mrovec, Ralf Drautz, Thomas Hammerschmidt
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引用次数: 0
Abstract
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 corroborated that dislocations in B2 FeCo exist in pairs separated by antiphase boundaries. The equilibrium separation is about 50 Å, which demands large-scale atomistic simulations—inaccessible for density functional theory but attainable with BOP. We performed atomistic simulations of these separated dislocations with BOP and predicted that they reside in degenerate core structures. Additionally, dislocations induce changes in the local electronic structure and magnetic moments.
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Physical Review Materials is a new broad-scope international journal for the multidisciplinary community engaged in research on materials. It is intended to fill a gap in the family of existing Physical Review journals that publish materials research. This field has grown rapidly in recent years and is increasingly being carried out in a way that transcends conventional subject boundaries. The journal was created to provide a common publication and reference source to the expanding community of physicists, materials scientists, chemists, engineers, and researchers in related disciplines that carry out high-quality original research in materials. It will share the same commitment to the high quality expected of all APS publications.
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