A 'magnetic' interatomic potential for molecular dynamics simulations
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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Dudarev, S. L., & Derlet, P. M. (2005). A ‘magnetic’ interatomic potential for molecular dynamics simulations. Journal of Physics: Condensed Matter, 17(44), 7097–7118. https://doi.org/10.1088/0953-8984/17/44/003
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2005
17
44
7097
7118
REVIEWED
EPFL