Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations

作者：Chavoshi Saeed Zare^*; Xu Shuozhi; Goel Saurav

来源：Proceedings of the Royal Society A-Mathematical Physical and Engineering Sciences, 2017, 473(2202): 20170084.

DOI：10.1098/rspa.2017.0084

• melting point
• silicon
• molecular dynamics
• Tersoff-ARK
• Tersoff potential

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.

• 出版日期2017-6-1