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Title: Molecular dynamics calculation of thermodynamic properties of iron solidification
Authors: Dong, Hongbiao
Liu, Jun
First Published: 2012
Publisher: IOP Publishing
Citation: IOP Conference Series: Materials Science and Engineering, 33 (1), 012113
Abstract: The aim of this study is to identify the best available inter-atomic potentials for molecular dynamics (MD) calculation of solidification of iron and then to use the best potential to calculate thermodynamic properties such as equilibrium melting temperature, enthalpy, heat capacity and solid-liquid interfacial free energy. Our study reveals that embedded atom method (EAM) potential developed by Ackland et al. [2004 J. Phys.: Condens Matter. 16 S2629] appears to be the most accurate model for MD simulation of iron solidification. Simulations with the above EAM model predict the equilibrium melting temperature of iron is 1790K, the solid-liquid interfacial energy 214 mJ/m2. The difference with the experimental data is 1.2%, and 4.9% respectively.
DOI Link: 10.1088/1757-899X/33/1/012113
ISSN: 1757-899X
Version: Publisher Version
Status: Peer-reviewed
Type: Journal Article
Rights: Copyright © Dong et al, 2012, IOP Publishing: Conference Series. Deposited with reference to the publisher’s archiving policy available on the SHERPA/RoMEO website.
Appears in Collections:Published Articles, College of Science and Engineering

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