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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

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

摘要

提出了一种将筛选的库仑相互作用纳入嵌入式原子模型的方案,该方案允许通过分子动力学方法描述具有强组分相互作用的两组分和多组分溶液。有效粒子电荷满足电子中性条件,并通过使总能量最小化来确定。在计算中使用纯组件的电势和拟合的交叉对电势,并考虑到对能量和压力的电子贡献。对于Li–Pb溶液中的1-2对(1代表Li,2代表Pb),建议使用8–4形式的对势。在零压力和最高1000 K的温度下对几种Li–Pb熔体以及Li 17 Pb 83进行了计算在高达25 000 K的温度和高达470 MPa的压力下承受冲击压缩的固溶体。Li 17 Pb 83溶液的热力学性质以表格形式显示。还计算了此解决方案和其他解决方案的扩散和结构特性,Grüneisen系数和Hugoniot绝热材料。
更新日期:2020-02-12
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