Reconciling simulated melting and ground-state properties of metals with a modified embedded-atom method potential

TL;DR

This paper introduces a modified embedded-atom method potential that improves the accuracy of simulating both melting points and ground-state properties of metals using classical molecular dynamics, accounting for long-range interactions.

Contribution

A new modification to the embedded-atom potential that accurately models melting and ground-state properties across various metals by adjusting long-range interatomic interactions.

Findings

Simulations with the modified potential match experimental melting temperatures.

Ground-state properties are accurately reproduced.

Long-range interactions significantly influence melting point predictions.

Abstract

We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum as case studies, we demonstrate that simulations performed with the modified force field yield quantitatively correctly both the melting temperature of the metals and their ground-state properties. It is shown that the accounting for the long-range interatomic interactions noticeably affect the melting point assessment. The introduced modification weakens the interaction at interatomic distances exceeding the equilibrium one by a characteristic vibration amplitude defined by the Lindemann criterion, thus allowing for the correct simulation of melting, while keeping its behavior in the vicinity of the ground state minimum. The modification of the many-body potential has a general nature and can be applicable to metals with different characteristics of the electron structure as well as for many different molecular and solid state systems experiencing phase transitions.