Abstract
The present paper deals with the theoretical investigation of thermodynamical and structural properties like internal energy (E), entropy (S), Helmholtz free energy (F), isothermal compressibility (χT), specific Heat (CV), structure factor S(q), and long wave length limit S(0) of structure factor of 3d liquid transition metals. To describe electron-ion interaction we have used our newly constructed parameter free model potential. To perform this task, we have used different reference systems like Percus Yevick Hard Sphere (PYHS), One Component Plasma (OCP), and Charged Hard Sphere (CHS) reference systems. We have also seen the influence of different local field correction functions like Hartree (HR), Taylor (TR), and Sarkar et al. (SR) on thermodynamical properties of 3d liquid transition metals. Finally we conclude that the proper choice of the model potential along with reference system plays a vital role in the study of thermodynamical and structural properties of 3d liquid transition metals.
Highlights
IntroductionThe structure and thermodynamics of liquid metals have been widely studied with an increasing sophistication in the modelling of the interionic forces and in the classical statistical mechanics treatment of ionic correlations [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48]
The thermodynamical variational properties of 3d series of liquid transition metals elements have been investigated without any adjustable parameter
It is found that good agreement with available experimental data [45] have been achieved for specific heat (CV ) of Sc, V, Cr, Fe, Co, Ni liquid metals due to Charged Hard Sphere (CHS) system, whereas for Ti and Cu liquid metals it is due to Percus-Yevick Hard Sphere (PYHS) and One Component Plasma (OCP) systems respectively
Summary
The structure and thermodynamics of liquid metals have been widely studied with an increasing sophistication in the modelling of the interionic forces and in the classical statistical mechanics treatment of ionic correlations [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48]. It is possible to consider the interactions based on second order perturbation theory as effective pairwise potentials [11, 12] In such case one would expect that a combined study of the structural and thermodynamic consequences of the interaction could illuminate in a quantitative way the relevance of such effective model interactions for the explanation of the physical and chemical properties of the liquid metals. The local field correction functions like Hartree (HR) [63], Taylor (TR) [64], and Sarkar et al (SR) [65] have been applied to see the influence of exchange and correlation effect on thermodynamical properties of liquid transition metals
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