Article

Thermophysical Properties of Materials
2019. V. 57. № 6. P. 848–858
Belashchenko D.K.
Inclusion of the coulomb interaction in the embedded-atom model: Lithium–lead system
Annotation
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 $\rm Li$–$\rm Pb$ solutions $(1$ is for $\rm Li$, and $2$ is for $\rm Pb)$, a pair potential of the form $8$–$4$ is proposed. Calculations were performed for several $\rm Li$–$\rm Pb$ melts at zero pressure and temperatures up to $1000$ K, as well as for a $\rm Li_{17}\rm Pb_{83}$ solution under shock compression at temperatures up to $25000$ K and pressures up to $470$ MPa. The thermodynamic properties of the $\rm Li_{17}\rm Pb_{83}$ solution are presented in tabular form. The diffusion and structural properties of this and other solutions, the Gr\:uneisen coefficients, and the Hugoniot adiabat are also calculated.
Article reference:
Belashchenko D.K. Inclusion of the coulomb interaction in the embedded-atom model: Lithium–lead system, High Temp., 2019. V. 57. № 6. P. 848