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Inclusion of the Coulomb Interaction in the Embedded-Atom Model: Lithium–Lead System
High Temperature ( IF 1 ) Pub Date : 2020-02-12 , DOI: 10.1134/s0018151x19060075 D. K. Belashchenko
中文翻译:
嵌入原子模型中的库仑相互作用:锂铅系统
更新日期:2020-02-12
High Temperature ( IF 1 ) Pub Date : 2020-02-12 , DOI: 10.1134/s0018151x19060075 D. K. Belashchenko
Abstract
A scheme is proposed for the incorporation of a screened Coulomb interaction into an embedded-atom model, which allows one to describe two- and multicomponent solutions with strong component interaction by the molecular dynamics method. The effective particle charges satisfy the electroneutrality condition and are determined via minimization of the total energy. The potentials of the pure components and fitted cross pair potentials are used in the calculations, with allowance for the electronic contributions to energy and pressure. For pairs of 1–2 in Li–Pb solutions (1 is for Li, and 2 is for Pb), a pair potential of the form 8–4 is proposed. Calculations were performed for several Li–Pb melts at zero pressure and temperatures up to 1000 K, as well as for a Li17Pb83 solution under shock compression at temperatures up to 25 000 K and pressures up to 470 MPa. The thermodynamic properties of the Li17Pb83 solution are presented in tabular form. The diffusion and structural properties of this and other solutions, the Grüneisen coefficients, and the Hugoniot adiabat are also calculated.中文翻译:
嵌入原子模型中的库仑相互作用:锂铅系统