A theoretical study of the static structure and thermodynamics of liquid lithium

Abstract

The authors have studied the static structure and some thermodynamic properties of liquid lithium by using the variational modified hypernetted chain (VMHNC) approximation as the liquid state theory and several effective interatomic pair potentials, derived from different pseudopotentials already proposed in the literature. They also propose a new interatomic pair potential derived from the neutral pseudoatom method (NPA).

Model development and analysis of temperature-dependent lithium sputtering and sputtered Li+ transport for tokamak plasma-facing applications

“…The potential used is an effective pair potential for liquid lithium obtained by Canales and Gonzalez [17][18][19] using the neutral pseudo-atom approximation (NPA) model [20]. Details of the MolDyn code used for liquid lithium are available in the literature [11,21,22].…”

“…The construction of the effective interionic pair potential for liquid lithium CGP (Canales-Gonzalez-Pardo) for simple metals is based on the use of pseudopotentials to describe the interaction between ions and valence electrons, and the application of first order and second order perturbation theory of a uniform electron gas in order to calculate the electronic density and the energy of the system respectively [20]. This approach is referred to as linear response theory (LRT).…”

Orbital free ab initio molecular dynamics study of liquid Al near melting

“…But the n(r) will be used to construct a local pseudopotential which, by its very definition, makes impossible the appearance of orthogonality oscillations as no bound states can exist; therefore, they are removed as shown in Ref. 13. Next, an effective local pseudopotential, v ps (r), is constructed which when inserted into the jellium together with the cavity, reproduces, within the OF-DFT procedure, the same displaced valence electronic density.…”

Longitudinal collective modes in simple liquid binary alloys: A computer simulation study

“…The system was made up of 570 particles enclosed in a cubic box with ordinary periodic boundary conditions. Effective interatomic pair potentials obtained according to the neutral pseudoatom method 14 were used. These potentials, which are free of adjustable parameters, describe accurately the structure of liquid Li, 15,16 Li-Na, and Li-Mg, 13 and were successfully applied to the MD study of the dynamic collective properties of liquid Li ͑Ref.…”