期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 17, 期 44, 页码 7097-7118出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/17/44/003
关键词
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yWe develop a semi-empirical many-body interatomic potential suitable for large scale molecular dynamics simulations of magnetic a-iron. The functional form of the embedding part of the potential is derived using a combination of the Stoner and the Ginzburg-Landau models. We show that it is the symmetry broken solutions of the Ginzburg-Landau model describing spontaneous magnetization of atoms that provide the link between magnetism and interatomic forces. We discuss a range of potential applications of the new method.
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