GTS: A Python toolkit for building Gibbs thermodynamic surface with application to obtain high-pressure melting data

Abstract

Various methods are commonly applied for data acquisition in the melting process of substances under high pressure. However, throughout the application of these methods, challenges persist, including significant time and computational requirements, as well as issues related to hysteresis effects. We introduce the GTS package, a Python toolkit based on the work of J. W. Gibbs to obtain melting data at high pressures in a geometrical manner. We outline the theory behind constructing the Gibbs thermodynamic surface, which includes regions representing the solid and liquid phases. Several examples are presented to demonstrate program execution and validate accuracy by comparing results with prior studies. GTS is openly accessible on GitHub: https://github.com/computation-mineral-physics-group/GTS.

Program summary

Program Title: GTS

CPC Library link to program files: https://doi.org/10.17632/wkkkv6twgk.1

Developer's repository link: https://github.com/computation-mineral-physics-group/GTS

Licensing provisions: GNU General Public License, version 3

Programming language: Python 3

Nature of problem: A Python toolkit that efficiently obtains high-pressure melting data, including melting points and thermodynamic potentials of materials, by constructing the Gibbs thermodynamic surface using a geometrical method.

Solution method: With the ab initio molecular dynamics (AIMD) simulation data in the NVT (N, number of atoms; V, volume; T, temperature) ensemble and the reference point, GTS consists of two steps: first building the surface, second producing the melting data.