First-principles density functional calculations for Mg alloys: A tool to aid in alloy development

Dongwon Shin; Christopher Wolverton

doi:10.1016/j.scriptamat.2009.12.032

First-principles density functional calculations for Mg alloys: A tool to aid in alloy development

Dongwon Shin, Christopher Wolverton

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

Abstract

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 β-Mg ₁₇Al₁₂. These first-principles calculations can provide highly accurate thermodynamic and kinetic information for Mg alloys.

Original language	English
Pages (from-to)	680-685
Number of pages	6
Journal	Scripta Materialia
Volume	63
Issue number	7
DOIs	https://doi.org/10.1016/j.scriptamat.2009.12.032
State	Published - Oct 2010
Externally published	Yes

Funding

This work was funded by the US Automotive Materials Partnership Project on ICME for Magnesium. This material is based upon work supported by the Department of Energy National Energy Technology Laboratory under Award Number Nos. DE-FC05-95OR22363, DE-FC05-02OR22910 and DEFC26-02OR22910.

Funders	Funder number
ICME
National Energy Technology Laboratory	DEFC26-02OR22910, DE-FC05-02OR22910, DE-FC05-95OR22363

Keywords

Density functional theory
First-principles calculations
Magnesium alloys

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10.1016/j.scriptamat.2009.12.032

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AB - 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 β-Mg 17Al12. These first-principles calculations can provide highly accurate thermodynamic and kinetic information for Mg alloys.

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First-principles density functional calculations for Mg alloys: A tool to aid in alloy development

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