A Generic and Automated Methodology to Simulate Melting Point

TL;DR

This paper introduces a universal, automated molecular dynamics workflow for accurately predicting melting points of various materials, accommodating different phase behaviors and volume changes.

Contribution

The authors develop a fully automated, versatile simulation methodology that can predict melting points for any material, including cases with elemental partitioning and volume disparities.

Findings

Effective in predicting melting points across diverse materials.

Handles scenarios with and without elemental partitioning.

Employs innovative temperature-volume data fitting technique.

Abstract

The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field, enabling ab initio predictions of materials' melting points through atomic-scale simulations. However, a universal simulation methodology that can be universally applied to any material remains elusive. In this paper, we present a generic, fully automated workflow designed to predict the melting points of materials utilizing molecular dynamics simulations. This workflow incorporates two tailored simulation modalities, each addressing scenarios with and without elemental partitioning between solid and liquid phases. When the compositions of both phases remain unchanged upon melting or solidification, signifying the absence of partitioning, the melting point is identified as the temperature at which these phases coexist in equilibrium. Conversely, in cases where elemental partitioning occurs, our workflow estimates both the nominal melting point, marking the initial transition from solid to liquid, and the nominal solidification point, indicating the reverse process. To ensure precision in determining these critical temperatures, we employ an innovative temperature-volume data fitting technique, suitable for a diverse range of materials exhibiting notable volume disparities between their solid and liquid states. This comprehensive approach offers a robust and versatile solution for predicting melting points, fostering advancements in materials science and technology.