First-principles molecular dynamics simulation of liquid indium

TL;DR

This paper presents ab-initio molecular dynamics simulations of liquid indium across various pressures and temperatures, analyzing its structural and thermodynamic properties and comparing them with experimental data.

Contribution

It provides a comprehensive first-principles study of liquid indium's properties under different conditions, which was not previously available.

Findings

Calculated equation of state, thermal expansion, and compressibility coefficients.

Analyzed structure using radial distribution functions and structure factors.

Results show good agreement with experimental data.

Abstract

We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial distribution functions and structure factors. The results are compared with available experimental data.