Calculation of the parameters of the Lennard-Jones potential for pairs of identical atoms based on the properties of solid substances

被引：70
作者：
Filippova V.P. [1 ]
Kunavin S.A. [2 ]
Pugachev M.S. [3 ]
机构：
[1] Bardin Central Research Institute of Ferrous Metallurgy (TsNIIchermet), Moscow
[2] Central Research Institute of Mechanical Engineering Technologies (OAO NPO TsNIITMASh), Moscow
[3] Institute of Mechanical Engineering, Russian Academy of Sciences, Moscow
来源：
Inorganic Materials: Applied Research | 2015年 / 6卷 / 01期
基金：
俄罗斯基础研究基金会;
关键词：
computer simulation; crystal structure; defects; potential of pair interaction; thermodynamic characteristics;
D O I：
10.1134/S2075113315010062
中图分类号：
学科分类号：
摘要：
On the basis of the parameters of the crystal structure and evaporation heat of pure substances, the Lennard-Jones potentials for pairs of identical metal atoms are calculated using the developed algorithm. The algorithm considers the preliminary correction of the parameter values in accordance with the required cutoff radius of the potential. The initial data and calculation results for α-Fe, Cr, V, Mo, α-W, Al, Ni, and Cu are given. Using the obtained values of the potential, values of the energy of formation of a vacancy for the simulated equilibrium crystal structures of pure substances are calculated that comply with the published data. © 2015, Pleiades Publishing, Ltd.
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页码：1 / 4
页数：3
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