Investigations of the Static and Dynamic Properties of Liquid Less Simple Metals

Abstract

Static structure factors, S(q), thermodynamic properties and shear viscosities for liquid Zn, Cd, Hg, In, Tl, Sn, Pb, Sb, and Bi are investigated systematically. A model pseudotential which combines the sp‐ and d‐band contributions is employed to derive interionic interactions. The liquid state is described by using the thermodynamically self‐consistent variational modified hypernetted chain (VMHNC) integral equation theory, and also by using the linearised version of the Weeks‐Chandler‐Andersen (LWCA) thermodynamic perturbation theory of liquids. Results of calculations for all of the above properties are found to be in good agreement with available experimental data. The calculated results also reveal qualitatively that there is a relationship between the rate of change of viscosity with temperature and the depth of the potential well concerned.

A test of distribution function method in the case of liquid transition metals alloys

“…The RA theory for the viscosity involves the pair distribution function of hard spheres and the first and second derivatives of the partial pair potential (see below). In a study on viscosity it is reported [21] that η v (r N σ) evolves as the most dominating term for some liquid metals, while some other studies show that η v (σ) dominates [11,14,20]. Whatever be the situation, the soft part contribution is significant for a quantitative study.…”

“…Investigation of dynamic properties specifically the viscosity and diffusion coefficient of liquid attracted the attention of physicists, chemists, metallurgists and biologists since late fifties till to date [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16]. The reason of it is that, to understand such important material processing techniques as binary solidification and glass formation a knowledge of the liquid state diffusion coefficient is required; the rates of many industrially important reactions are controlled by the diffusion of reactant species, knowledge of viscosity is required in determining the cooling rates for glass formation.…”

“…Another advantage with the RA theory is that, it has already been formulated analytically for liquid binary alloys [5,4]. Moreover, the RA theory proved to be successful for some liquid simple metals [11] and their binary alloys [14,20]. But to the best of our knowledge, this has never been applied to the liquid transition metal alloys.…”

An Orbital-free Molecular Dynamics Study of Static and Dynamic Properties of Liquid Sn

“…For example, the static structure factor S(q) displays a shoulder, although small, at high q-side of the main peak, similar, although less marked, to liquid Si and liquid Ge, and a coordination number (C N ) around 9-10 unlike Si and Ge that have C N around 6. Liquid Sn for its characteristic features attracted attention of theoreticians [8,[12][13][14][15][16] and experimentalists [8][9][10][11]. But to the best of our knowledge, this is the first application of the OF-AIMD method with a relatively large sample.…”

Evaluation of activation energies and other properties from structural studies of liquid metals and their extension to liquid Ag–In alloy

“…Thus it should be treated as multi component system. Liquid metal structure factors resemble closely to hard sphere reference systems, and calculations to evaluate static and dynamic properties have been found to be quite reasonable in many cases [5]. It must be mentioned that short range forces primarily determine the structure of a liquid and the relatively long-range attractive part of the potential provides a uniform attractive background.…”