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Updated: Feb 27, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations
Saeed Zare Chavoshi1, Shuozhi Xu2, Saurav Goel3
1Department of Mechanical Engineering, Imperial College London, London SW7 2AZ, UK.
Abstract:
We performed molecular dynamics simulations to study the equilibrium melting point of silicon using (i) the solid-liquid coexistence method and (ii) the Gibbs free energy technique, and compared our novel results with the previously published results obtained from the Monte Carlo (MC) void-nucleated melting method based on the Tersoff-ARK interatomic potential (Agrawal et al. Phys. Rev. B72, 125206. (doi:10.1103/PhysRevB.72.125206)). Considerable discrepancy was observed (approx. 20%) between the former two methods and the MC void-nucleated melting result, leading us to question the applicability of the empirical MC void-nucleated melting method to study a wide range of atomic and molecular systems. A wider impact of the study is that it highlights the bottleneck of the Tersoff-ARK potential in correctly estimating the melting point of silicon.
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