Study of Liquid Alkali Elements and Their Alloys Using Pseudopotential Theory

Abstract

newline quotLooking at the wide area of applications of the liquid metals and their alloys, there is a wide scope of research for the study of their properties. The present work is carried out to study various properties of five liquid alkali metals (viz; Li, Na, K, Rb and Cs) and their ten binary alloys (viz; LiNa, LiK, LiRb, LiCs, NaK, NaRb, NaCs, KRb, KCs and RbCs). The present study is purely theoretical research work based on a successful pseudopotential theory. newlineUsing the pseudopotential of Fiolhais et al. [1-2] various properties of five liquid alkali metals and their ten binary alloys are computed. The universal set of parameters of the pseuodopotential of Fiolhais et al. [1-2] is used for the present study. The effect of screening and exchange and correlation is obtained using eight different local field correction functions suggested by Harrtre (H) [3], Hubbard-Sham (HS) [4-5], Ichimaru-Utsumi (IU) [6], Vashishta-Singwi (VS) [7], Taylor (T) [8] , Farid et al. (F) [9], Sarkar et al. (S) [10] and Nagy (N) [11] are used. In order to make the study comprehensive, in present research the structural properties, electrical transport properties, thermodynamical properties and dynamical properties are included. newlineIn case of structural properties, the structure factor S(q) of above mentioned liquid alkali metals and their ten binary alloys are obtained. The computed structure factor S(q) is used in the calculation of electrical resistivity (and#961;). Apart from electrical resistivity (and#961;), the thermal conductivity (and#963;) and thermoelectric power (and#1043;) are also obtained. The thermodynamical properties included in the present work are internal energy (EINT ), Helmhöltz free energy (FH ), entropy (S) and total energy (E) for above said liquid metals and their ten binary alloys. In order to study vibrational dynamics, phonon dispersion curves have been obtained for the liquid material under present research. The elastic constants and other related parameters such as longitudinal velocity (VL ), transverse velocity (VT ), iso