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.


Published in:
Journal of Physics-Condensed Matter, 17, 44, 7097-7118
Year:
2005
ISSN:
0953-8984
Laboratories:
SPC
CRPP




 Record created 2008-04-16, last modified 2018-01-28


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