Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations
Journal article
Chavoshi SZ, Xu S and Goel S (2017). Addressing the discrepancy of finding equilibrium melting point of silicon using MD simulations. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences. https://doi.org/10.1098/rspa.2017.0084
Authors | Chavoshi SZ, Xu S and Goel S |
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Abstract | We have performed MD simulations to study the equilibrium melting point of silicon using (i) solid-liquid coexistence method (ii) Gibbs free energy technique, and compared our novel results with the previously published results obtained from Monte Carlo (MC) void-nucleated melting method based on the Tersoff-ARK interatomic potential [PRB 72 (2006) 125206]. Considerable discrepancy was observed (~20%) between the former two methods and the MC void-nucleated melting results, 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 though is that it highlights the bottleneck of the Tersoff-ARK potential in correctly estimating the melting point of silicon. |
Year | 2017 |
Journal | Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences |
Publisher | The Royal Society |
ISSN | 1471-2946 |
Digital Object Identifier (DOI) | https://doi.org/10.1098/rspa.2017.0084 |
Publication dates | |
Online | 07 Jun 2017 |
Publication process dates | |
Accepted | 05 May 2017 |
Deposited | 28 Jul 2022 |
Accepted author manuscript | License File Access Level Open |
https://openresearch.lsbu.ac.uk/item/916qz
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