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research article

A 'magnetic' interatomic potential for molecular dynamics simulations

Dudarev, S. L.
•
Derlet, P. M.
2005
Journal of Physics: Condensed Matter

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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Type
research article
DOI
10.1088/0953-8984/17/44/003
Author(s)
Dudarev, S. L.
Derlet, P. M.
Date Issued

2005

Published in
Journal of Physics: Condensed Matter
Volume

17

Issue

44

Start page

7097

End page

7118

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CRPP  
SPC  
Available on Infoscience
April 16, 2008
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/22218
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