Predicting Solidification Properties of Magnesium by Molecular Dynamics Simulations

Author

Ebrahim Asadi
Mohsen Asle Zaeem, Missouri University of Science and TechnologyFollow

Abstract

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/ų 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.

Recommended Citation

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.

Meeting Name

Magnesium Technology - 145th Annual Meeting and Exhibition (2016: Feb. 14-18, Nashville, TN)

Department(s)

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)

978-1119225805

International Standard Serial Number (ISSN)

1545-4150

Document Type

Article - Conference proceedings

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2016 Minerals, Metals and Materials Society (TMS), All rights reserved.

Publication Date

01 Feb 2016