Core structure of dislocations in ordered ferromagnetic FeCo

被引：0
|
作者：
Egorov, Aleksei [1 ,2 ]
Kraych, Antoine [1 ]
Mrovec, Matous [1 ]
Drautz, Ralf [1 ]
Hammerschmidt, Thomas [1 ]
机构：
[1] Ruhr Univ Bochum, ICAMS, Univ Str 150, D-44780 Bochum, Germany
[2] Univ Groningen, Engn & Technol Inst ENTEG, Fac Sci & Engn, NL-9747 AG Groningen, Netherlands
来源：
PHYSICAL REVIEW MATERIALS | 2024年 / 8卷 / 09期
关键词：
EMBEDDED-ATOM-METHOD; INITIO MOLECULAR-DYNAMICS; CENTERED-CUBIC METALS; SCREW DISLOCATIONS; AB-INITIO; MECHANICAL-PROPERTIES; PLASTIC-DEFORMATION; NYE TENSOR; TRANSITION; SIMULATION;
D O I：
10.1103/PhysRevMaterials.8.093604
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bondin B2 FeCo exist in pairs separated by antiphase boundaries. The equilibrium separation is about 50 & Aring;, 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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页数：9
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