A study for structure and inter-diffusion coefficient of liquid K1-xCsx metal alloys

摘要

Inter-diffusion coefficients of liquid K1-xCsx metal alloys are calculated using scaling law proposed by Samanta et al. [A. Samanta, Sk.M. Ali, and S.K. Ghosh, Phys. Rev. Lett. 87, 245901 (2001)] following Dzugutov [M. Dzugutov, Nature 381, 137 (1996)], which express the possible relationship between the excess entropy and diffusion coefficient. The interatomic interactions are described from the individual version of the electron-ion potential proposed by Fiolhais et al. [C. Fiolhais, J.P. Perdew, S.Q. Armster, J.M. McLaren, and M. Brajczewska, Phys. Rev. B 51, 14001 (1995)]. The partial pair distribution functions and structure factors are calculated from the solution of Ornstein-Zernike integral equation with Rogers-Young closure. The evaluations with the composition of static structure and the inter-diffusion properties are discussed.