"Predicting Solidification Properties of Magnesium by Molecular Dynamic" by Ebrahim Asadi and Mohsen Asle Zaeem
 

Predicting Solidification Properties of Magnesium by Molecular Dynamics Simulations

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/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.

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

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