Al-Zn-Mg合金的相图计算及电子结构与力学性能的第一性原理计算

doi:10.11896/cldb.19090184

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Abstract The room temperature equilibrium phase diagram of Al-Zn-Mg alloy was obtained by thermodynamic calculation. The calculated results showed that MgZn₂, Al₂Mg₃Zn₃ and Mg₃₂(Al,Zn)₄₉ are the main second phases in Al-xZn-yMg (x=5.0%—6.5%;y=1.5%—3.0%) alloys. The first-principles pseudopotential plane wave method based on density functional theory (DFT) was used to calculate the formation enthalpy and cohesive energy of the three phases. The calculation results show that MgZn₂ has weak alloying ability and phase structure stability. According to the content of the second phase in the alloys, the three alloy compositions with the highest content of each second phase were selected as Al-6.0Zn-2.9Mg, Al-6.5Zn-1.7Mg and Al-6.5Zn-2.5Mg. Consequently, 3 solid solution supercells models of Al₃₇Zn₁Mg₂, Al₄₉-Zn₂Mg₁ and Al₃₄Zn₁Mg₁ were constructed and investigated. The intrinsic properties, elastic constant, band structure and electronic density of state were calculated. The calculated results showed that Al₄₉Zn₂Mg₁ had the best strength and plasticity; Al₃₇Zn₁Mg₂ had the best shear resis-tance and stiffness; Al₄₉Zn₂Mg₁ was tough, while Al₃₄Zn₁Mg₁ and Al₃₇Zn₁Mg₂ were brittle. The results of band structure and density of states indicated that all of them had metal bonds and metal conductivity. The covalent bond of Al₃₇Zn₁Mg₂ was stronger than that of Al₄₉Zn₂Mg₁ and Al₃₄-Zn₁Mg₁, and the structure of Al₃₇Zn₁Mg₂ was the most stable.

Key words： phase diagram second phases solid solutions formation enthalpy cohesive energy intrinsic properties

Published: 28 January 2021

CLC number:

TG146.2

Fund:The Natural Science Foundation of China (U153029,11972219).

About author:: Yangjie Wan, male, born in 1995, graduate student of Southwest Jiaotong University. The main research direction is design and preparation of light alloy materials and first-principles calculation.
Ying Zeng, Ph.D., assistant professor, School of Materials Science & Engineering, Southwest Jiaotong University. The research topics are the grain refinement theory of light metal materials and the study of alloying to improve the forming properties of magnesium alloy sheets.

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	WAN Yangjie
	QIAN Xiaoying
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	SUN Kexin
	ZHANG Yingbo
	QUAN Gaofeng

Cite this article:

WAN Yangjie,QIAN Xiaoying,ZENG Ying, et al. First-Principles Studies on Electronic Structure and Mechanical Properties and Phase Diagram Calculation of Al-Zn-Mg Alloy[J]. Materials Reports, 2021, 35(2): 2139-2144.

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http://www.mater-rep.com/EN/10.11896/cldb.19090184 OR http://www.mater-rep.com/EN/Y2021/V35/I2/2139

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