Predicting Solidification Properties of Magnesium by Molecular Dynamics Simulations
In this work, we studied the solid-liquid coexistence properties in Mg by using the modified-embedded atom method (MEAM) in molecular dynamics (MD) simulations. The solid-liquid coexisting approach was used, and the melting point of 937.9 K, latent heat of 10.2 kJ/mol, and liquid density of 0.037 atom/Å3 were predicted, which are in good agreement with the experimental data. The capillary fluctuation method (CFM) was used to determine the solid-liquid interface free energy and anisotropy parameters. Eight slip and twinning planes (basal, two prismatic, two pyramidal, and three twinning planes) were used as the solid-liquid interface planes. The average solid-liquid interface free energy of 122.2 mJ/m2 was predicted.
E. Asadi and M. Asle Zaeem, "Predicting Solidification Properties of Magnesium by Molecular Dynamics Simulations," Magnesium Technology, vol. 2016-January, pp. 53-56, Minerals, Metals and Materials Society (TMS), Feb 2016.
Magnesium Technology - 145th Annual Meeting and Exhibition (2016: Feb. 14-18, Nashville, TN)
Materials Science and Engineering
Keywords and Phrases
Free energy; Liquids; Magnesium; Molecular dynamics; Solidification, Anisotropy parameters; Capillary fluctuation methods; Liquid density; Modified embedded atom methods; Molecular dynamics simulations; Solid-liquid coexistence; Solid-liquid interfaces, Phase interfaces
International Standard Book Number (ISBN)
International Standard Serial Number (ISSN)
Article - Conference proceedings
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01 Feb 2016