Mg13Al14和Mg17Al12中间合金的第一性原理研究

doi:10.11896/cldb.19010076

材料导报

2019, Vol. 33

Issue (24): 4111-4116 https://doi.org/10.11896/cldb.19010076

金属及金属基复合材料

Mg₁₃Al₁₄和Mg₁₇Al₁₂中间合金的第一性原理研究

周勇¹, 党墨含¹, 孙良¹, 翟文彦¹, 董会¹, 高倩¹, 赵飞¹, 彭建洪²

1 西安石油大学材料科学与工程学院,西安 710065
2 青海民族大学物理与电子信息工程学院,西宁 810007

First-principles Study of Intermediate Alloy Mg₁₃Al₁₄ and Mg₁₇Al₁₂

ZHOU Yong¹, DANG Mohan¹, SUN Liang¹, ZHAI Wenyan¹, DONG Hui¹, GAO Qian¹, ZHAO Fei¹, PENG Jianhong²

1 School of Materials Science and Engineering, Xi’an Shiyou University, Xi’an 710065
2 School of Physics and Electronic Information Engineering, Qinghai Nationalities University, Xining 810007

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摘要 Mg-Al合金具有密度小、刚度好、强度质量比极佳、可铸性以及延展性良好等优点,可作为一种性能优异的轻量级结构材料。Mg₁₇Al₁₂作为其中的中间合金,具有阻碍位错运动来强化晶界的重要作用。本工作采用第一性原理方法,系统研究了Mg₁₃Al₁₄和Mg₁₇Al₁₂两种中间合金的晶体结构、电子结构及力学性能。研究结果表明: Mg₁₃Al₁₄的原胞结构不具有热力学稳定性,而Mg₁₃Al₁₄初胞结构热力学稳定,且稳定性高于Mg₁₇Al₁₂;通过电子结构分析发现,Mg₁₃Al₁₄和Mg₁₇Al₁₂均具有很强的金属性,且Mg₁₇Al₁₂的离子性略强于Mg₁₃Al₁₄,因此Mg₁₇Al₁₂具有更高的结构稳定性;通过力学参数计算,可以得出二者的初胞均具有良好的力学稳定性,而Mg₁₃Al₁₄的原胞不具有力学稳定性。其中Mg₁₃Al₁₄表现为延性材料,Mg₁₇Al₁₂表现为脆性材料;Mg₁₃Al₁₄初胞的可塑性更好,抵抗剪切形变的能力强于Mg₁₇Al₁₂;Mg₁₇Al₁₂的刚性更高,抗塑性变形能力强于Mg₁₃Al₁₄;Mg₁₃Al₁₄和Mg₁₇Al₁₂均表现为弹性各向异性;对于Mg-Al合金,中间合金初胞结构的Mg₁₃Al₁₄的综合力学性能优于Mg₁₇Al₁₂,但原胞的热力学稳定性较差,与Mg₁₇Al₁₂相比不利于提升Mg-Al的热稳定性。

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关键词: Mg-Al合金第一性原理电子结构力学性能

Abstract: In this paper, the crystal structure, electronic structure and mechanical properties of intermediate alloy Mg₁₃Al₁₄ and Mg₁₇Al₁₂ were studied by first-principles method. The results show that the primitive cell structure of Mg₁₃Al₁₄ has no thermodynamic stability, but its conventional cell structure is thermodynamically stable and its stability is higher than that of Mg₁₇Al₁₂; Mg₁₃Al₁₄ and Mg₁₇Al₁₂ both have strong metallic properties, Mg₁₇Al₁₂ has higher structural stability, Mg₁₃Al₁₄ has no mechanical stability; Mg₁₃Al₁₄ is ductile material, and Mg₁₇Al₁₂ is brittle material. In addition, the ability to resist shear deformation of Mg₁₃Al₁₄’s conventional cell structure is stronger than Mg₁₇Al₁₂; Mg₁₇Al₁₂ has higher rigidity and stronger resistance to plastic deformation than Mg₁₃Al₁₄; both Mg₁₃Al₁₄ and Mg₁₇Al₁₂ exhibit elastic anisotropy. It is suggested that the general mechanical properties of Mg₁₃Al₁₄’s conventional structure are better than that of Mg₁₇Al₁₂, but the thermodynamics of the primitive cell is unstable. Consequently, comparing with Mg₁₇Al₁₂, Mg₁₃Al₁₄ is not conducive to improving the thermal stability of Mg-Al alloy.

Key words: Mg-Al alloy first-principles electronic structure mechanical properties

出版日期: 2019-12-25 发布日期: 2019-10-28

ZTFLH:

TG146

基金资助: 金属材料磨损控制与成型技术国家地方联合工程研究中心开放基金资助项目(HKDNM201811);西安石油大学研究生创新与实践能力培养立项项目(YCS17211037);西安石油大学《材料科学与工程》省级优势学科资助

作者简介: 周勇,博士、教授,硕士生导师,1988年9月至今,任职于西安石油大学,主要从事石油工程材料的研究;孙良,2017年毕业于西安交通大学,获得工学博士学位。同年在西安石油大学材料科学与工程学院工作,主要研究方向为新材料制备、材料强度预测以及第一性原理计算。

引用本文:

周勇, 党墨含, 孙良, 翟文彦, 董会, 高倩, 赵飞, 彭建洪. Mg₁₃Al₁₄和Mg₁₇Al₁₂中间合金的第一性原理研究[J]. 材料导报, 2019, 33(24): 4111-4116.
ZHOU Yong, DANG Mohan, SUN Liang, ZHAI Wenyan, DONG Hui, GAO Qian, ZHAO Fei, PENG Jianhong. First-principles Study of Intermediate Alloy Mg₁₃Al₁₄ and Mg₁₇Al₁₂. Materials Reports, 2019, 33(24): 4111-4116.

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http://www.mater-rep.com/CN/10.11896/cldb.19010076 或 http://www.mater-rep.com/CN/Y2019/V33/I24/4111

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