STRUCTURAL ANALYSIS OF LIQUID 3D TRANSITION METALS USING CHARGED HARD SPHERE REFERENCE SYSTEM

Abstract

The Charged Hard Sphere (CHS) reference system is applied to study the structural analysis of liquid 3d transition metals. Here we report the structure factor S(q), pair distribution function g (r), interatomic distance r1 of nearest neighbour atoms and coordination number n$_1$ for liquid 3d transition metals viz: Ti, V, Cr, Mn, Fe, Co, Ni and Cu. To describe electron–ion interaction our own model potential is employed alongwith the local field correction due to Sarkar et al (SS). The present results of S(q) and g (r) are in good agreement with experimental findings. The maximum discrepancy obtained from the experimental data for the coordination number is 4.22% in the case of Ti while the lowest is 0.31% for Cu. Thus CHS is capable of explaining the structural information of a nearly empty d-shell, nearly filled d-shell and fully filled d-shell elements.