NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS, 2012, 3 (1), P. 76–86
UNIVERSAL INTERATOMIC POTENTIAL FOR PURE METALS
Victor Zalizniak – Siberian Federal University, Associate Professor, PhD, vzalizniak@sfu-kras.ru
Oleg Zolotov – Siberian Federal University, Associate Professor, PhD, ozolot_@mail.ru
A new interatomic potential for metals based on the embedded atom method is proposed in this paper. Some approximation of electron density distribution is suggested from the basic principles of quantum mechanics. The form of this distribution defines not only the pair potential but also the particular form of embedding energy function. To describe various
metal properties one should choose only two parameters of the electron density distribution. The parameters are determined empirically by fitting to the equilibrium lattice constant, sublimation energy, vacancy formation energy and elastic constants. Potential parameters for Al(fcc), Fe(bcc) and Mg(hcp) are presented. Potential is expressed by simple functions and can be used in molecular dynamics simulations of large atomic systems.
Keywords: interatomic potential, embedded atom method.
UDC 539.186.3
PACS 34.20.Cf
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