Universal interatomic potential for pure metals
Abstract
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.
About the Authors
V. E. Zalizniak
Siberian Federal University
Russian Federation
Russian Federation
Victor Zalizniak – Associate Professor, PhD
O. A. Zolotov
Siberian Federal University
Russian Federation
Russian Federation
Oleg Zolotov – Associate Professor, PhD
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Review
For citations:
Zalizniak V.E., Zolotov O.A. Universal interatomic potential for pure metals. Nanosystems: Physics, Chemistry, Mathematics. 2012;3(1):76-86. (In Russ.)
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