Mathematics & Physics 2015, 8(2), 230–249 УДК 539.186.3, 544.22 Towards a Universal Embedded Atom Method Interatomic Potential for Pure Metals Viktor E. Zalizniak∗ Institute of Mathematics and Computer Science Siberian Federal University Svobodny, 79, Krasnoyarsk, 660041 Russia Oleg A. Zolotov† Institute of Humanities Siberian Federal University Svobodny, 82, Krasnoyarsk, 660041 Russia Received 15.01.2015, received in revised form 20.02.2015, accepted 25.03.2015 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 functional form of the electron density distribution includes two adjustable parameters. <...> The form of this distribution defines the pair potential and, in part, the form of embedding energy function. <...> The parameters are determined empirically by fitting to the equilibrium lattice constant, cohesion energy, vacancy formation energy, low index surface energy and elastic constants. <...> Potential parameters for 27 metals (10 fcc metals, 9 bcc metals and 8 hcp metals) are presented. <...> Potential is expressed by simple functions and can be used in molecular dynamics simulations of large atomic systems. <...> Notation a, c — equilibrium lattice constants, Ec, Evf — experimental cohesive energy per atom and unrelaxed vacancy formation energy, c11, c12, c13, c33, c44 — experimental crystal elastic constants, B — experimental bulk modulus, E(a) c(a) B(a) — calculated bulk modulus, Q — nucleus charge. c , E(a) 11 , c(a) 12 , c(a) 33 , c(a) vf — calculated cohesion energy per atom and unrelaxed vacancy formation energy, 13 , c(a) 44 — calculated crystal elastic constants, Introduction In spite of considerably increased computer speeds, the application of ab initio methods for an atomistic simulation of materials is still limited to relatively small systems of atoms and relatively short simulation times. <...> All rights reserved c – 230 – Viktor E.Zalizniak, Oleg A.Zolotov Towards a Universal Embedded Atom Method Interatomic . it possible to simulate much larger systems <...>