First-Principles Calculation of Al-Cu-Mg Alloy Strengthening Phase

Abstract:

In this study, equilibrium lattice parameters, heat of formation and cohesive energy of four kinds of typical phases with different structure intermetallic compound in Al-Cu-Mg alloy were investigated by first-principles calculations based on density functional theory via CASTEP software. The calculation results are analyzed and show that ternary strengthening phase Al₂CuMg generated first when Mg content is higher, while binary strengthening phase Al₂Cu or Al₃Cu₂ first generated and more stable when Mg content is low in Al-Cu-Mg alloy which indicates that element Cu and Al alloying capacity significantly higher than that of Mg and Al element.

• Periodical: Advanced Materials Research (Volume 1096)
• Pages: 109-113
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.1096.109
• Online since: April 2015
• Authors: He Ma*, Li Jia Chen, Lian Quan Guo, Li Leng, Lin Lin
• Keywords: Al-Cu-Mg Alloy, Cohesive Energy, Density Functional Theory, First Principle, Heat of Formation

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