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Title: Large-scale molecular dynamics simulation of magnetic properties of amorphous iron under pressure
Authors: Ma, Pui-wai
Liu, W. C.
Woo, Chung-ho
Dudarev, S. L.
Subjects: Iron
Amorphous magnetic materials
Molecular dynamics method
Magnetomechanical effects
Local moments
Issue Date: 1-Apr-2007
Publisher: American Institute of Physics
Source: Journal of applied physics, 1 Apr. 2007, v. 101, no. 7, 073908, p. 1-9.
Abstract: We perform large-scale molecular dynamics simulations to study the magnetic properties of amorphous iron under pressure. Simulations, exceeding by at least two orders of magnitude those accessible to density functional calculations, use the recently developed magnetic interatomic potential for iron. The distributions of the size of atomic magnetic moments and parameters characterizing the structure of amorphous iron, such as radial distribution functions, are calculated as a function of the applied hydrostatic stress. As the density increases, there is a reduction in the magnitude of the mean magnetic moment of individual atoms, accompanied by the transformation of an increasing proportion of atoms from a magnetic to a nonmagnetic configuration. Beyond a critical density the proportion of nonmagnetic atoms increases sharply, yet homogeneously. The local magnetic moment of an atom correlates with the local Voronoi volume via a logarithmic relation. In addition, we observe a complex dependence of the local magnetic moment on the topological arrangement of neighboring atoms.
Rights: © 2007 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in P. W. Ma et al., J. Appl. Phys. 101, 073908 (2007) and may be found at
Type: Journal/Magazine Article
DOI: 10.1063/1.2715753
ISSN: 0021-8979 (print)
1089-7550 (online)
Appears in Collections:EIE Journal/Magazine Articles

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