Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations
SZ Chavoshi and SZ Xu and S Goel, PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 473, 20170084 (2017).
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. B 72, 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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