Magnetic bond-order potential for iron-cobalt alloys

被引：7

作者：

Egorov, Aleksei ^{[1
]}

Subramanyam, Aparna P. A. ^{[1
]}

Yuan, Ziyi ^{[2
]}

Drautz, Ralf ^{[1
]}

Hammerschmidt, Thomas ^{[1
]}

机构：

[1] Ruhr Univ Bochum, ICAMS, Univ Str 150, D-44780 Bochum, Germany

[2] Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England

来源：

PHYSICAL REVIEW MATERIALS | 2023年 / 7卷 / 04期

关键词：

EMBEDDED-ATOM-METHOD; FORMATION ENERGIES; CRYSTAL-STRUCTURE; FE-CO; METALS; FERROMAGNETISM; DISLOCATIONS; STABILITY; ALGORITHM; DEFECTS;

D O I：

10.1103/PhysRevMaterials.7.044403

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for iron-cobalt, an interatomic potential based on a coarse-grained description of the electronic structure. We fitted BOP parameters to magnetic and non-magnetic density functional theory (DFT) calculations of Fe, Co, and Fe-Co bulk phases. Our BOP captures the electronic structure of magnetic and nonmagnetic Fe-Co phases. It provides accurate predictions of structural stability, elastic constants, phonons, point and planar defects, and structural transformations. It also reproduces the DFT-predicted sequence of stable ordered phases peculiar to Fe-Co and the stabilization of B2 against disordered phases by magnetism. Our Fe-Co BOP is suitable for atomistic simulations with thousands and millions of atoms.

引用

页数：10

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