期刊
SCRIPTA MATERIALIA
卷 63, 期 7, 页码 680-685出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2009.12.032
关键词
Magnesium alloys; Density functional theory; First-principles calculations
类别
资金
- US Automotive Materials Partnership
- Department of Energy National Energy Technology Laboratory [DE-FC05-95OR22363, DE-FC05-02OR22910, DEFC26-02OR22910]
In studying the thermodynamics and phase stability of Mg alloys, one is often confronted with the lack of accurate, quantitative experimental data. This deficiency can be partially rectified via first-principles calculations based on density functional theory. In this paper, we will illustrate the utility of first-principles energetics for Mg alloys using three case studies (i) formation energies of ordered/disordered solid phases; (ii) solute vacancy binding energies in Mg; (iii) point defect formation energies of beta-Mg17Al12. These first-principles calculations can provide highly accurate thermodynamic and kinetic information for Mg alloys. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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