镁铝金属间化合物的第一性原理研究

doi:10.11896/cldb.18060066

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Abstract Planar wave pseudopotential method based on the first principle of density functional theory was employed to calculate the heats of formation, binding energy, electronic structures, thermodynamic properties, elastic properties and melting point of Mg₁₇Al₁₂ and Mg₂₃Al₃₀ phases.It could be found from the calculated results that Mg₁₇Al₁₂ phase showed smaller binding energy and heats of formation than Mg₂₃Al₃₀, indicating the easy generation and stability of Mg₂₃Al₃₀. The calculation results of electronic structures revealed that the stable structure of Mg₂₃Al₃₀ phase was derived from the strong bonding cooperation. Furthermore, it could be concluded that Mg₂₃Al₃₀ belonged to plastic phase and Mg₁₇Al₁₂ belonged to brittle phase according to elastic constant calculation results.The calculation of thermodynamic properties illustrated that Mg₂₃Al₃₀ possessed the smallest Gibbs free energyand a relatively stable thermal structure in the temperature range above room temperature. In addition, both Mg₂₃Al₃₀ and Mg₁₇Al₁₂ were predicted to be low melting point alloys by empirical formula.

Key words： magnesium alloy aluminum alloy intermetallic compound first-principles

Published: 19 June 2019

CLC number:

TG146.2

Fund:This work was financially supported by the National Key Research and Development Plan of China (2016YFE0124300), Key Project of Hubei Key Laboratory of Green Light Industrial Materials (201605).

About author:: Bo Zheng, born in Wuhan, Hubei province in 1995, is a master student in the School of Materials And Chemical Engineering, Hubei University of Technology.Xinbin Hu, male, born in December 1970, doctor (Postdoctor), professor, master tutor. In July 1994, graduated from Hubei institute of technology (now Hubei University of Technology), majoring in thermal processing technology and equipment, with a bachelor's degree. July 2001, graduated from Hubei University of Technology, majoring in material processing. Sep. 2005, graduated from School of Materials Science and Engineering, Shanghai University, majoring in mate-rials. June 2009—June 2010 post-doctoral research in School of Mechanical Engineering, University of Waterloo, Canada. Since July 1994, he has been a teaching assistant, lecturer, associate professor and professor in the School of Mechanical Engineering. Till now,he has presided over 6 provincial and ministerial scientific research projects and 1 horizontal project. Participated in the national 973 pre-research project, the national support plan and the national natural science foundation of China, and participated in more than 20
other vertical and horizontal projects. Published nearly 40 papers, including 5 SCI papers and 15 EI papers. One monograph, one textbook for chief editor, one textbook for deputy chief editor and one textbook for associate chief editor. The company has obtained 5 authorized invention patents, 1 third prize of Hubei science and technology progress award and 1 second prize of Hubei technology invention award. At present, He is a member of heat treatment branch of Chinese society of mechanical engineering, member of mould professional committee of failure analysis branch of Chinese society of mechanical engineering, council member of Hubei province heat treatment society, council member of Hubei province nondestructive testing society, etc.

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	ZHENG Bo
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	DONG Shijie
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Cite this article:

ZHENG Bo,ZHAO Li,DONG Shijie, et al. First Principles Study on Mg-Al Intermetallic Compounds[J]. Materials Reports, 2019, 33(14): 2426-2430.

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http://www.mater-rep.com/EN/10.11896/cldb.18060066 OR http://www.mater-rep.com/EN/Y2019/V33/I14/2426

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