Theoretical investigation of atomic dynamics of molten metals at melting points

Abstract

In molten metals, the atomic dynamics have been studied in the present study with the help of equations of motion in terms of the velocity autocorrelation function (VACF), power spectrum G ( ω ) , and mean square displacement r 2 ( t ) . The pair correlation function g ( r ) is used to produce VACF for molten metals in the current study with the help of three different types of structure factor methods i.e. hard sphere Yukawa (HSY) method, optimised random phase approximation (ORPA) method and charged hard sphere (CHS) method. The presently obtained results for molten metals of different groups like Na (Z = 1), Mg (Z = 2), Al (Z = 3), Sn (Z = 4), and Sb (Z = 5) are compared with the molecular dynamic (MD) study and also with the other theoretical data available in the literature. For the present study, our own developed pseudopotential has been used for the calculations of the above-mentioned properties. The screening effect is also been observed over and beyond the bare ion potential with Hartree (H) and the effects of exchanges and correlation were computed using procedures given by Taylor (T) and Nagy (N).