Chavoshi, Saeed Z.Xu, ShuozhiGoel, Saurav2017-06-122017-06-122017-06-07Saeed Zare Chavoshi, Shuozhi Xu, Saurav Goel, Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Volume 473, Issue 2202, 7 June 2017, Article Number 201700841364-5021http://dx.doi.org/10.1098/rspa.2017.0084https://dspace.lib.cranfield.ac.uk/handle/1826/12002We 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.en© 2017. The Royal Society. Please refer to any applicable publisher terms of use.Melting pointSiliconMolecular dynamicsTersoff-ARKTersoff potentialArticle