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research article
A 'magnetic' interatomic potential for molecular dynamics simulations
Dudarev, S. L.
•
Derlet, P. M.
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.
Type
research article
Authors
Dudarev, S. L.
•
Derlet, P. M.
Publication date
2005
Published in
Volume
17
Issue
44
Start page
7097
End page
7118
Peer reviewed
REVIEWED
Available on Infoscience
April 16, 2008
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