摘要
采用基于密度泛函理论的第一性原理计算方法,分析了Mg-Zn、Mg-Zn-Al等二元和三元合金的结构、电子结构和弹性性质。结果表明:Mg_4Zn_8合金为所计算二元Mg-Zn合金的最稳定相,与相应的实验结果一致。在三元金属化合物中,Mg_4Zn_6Al_2和Mg_4Zn_2Al_6是比Mg_4Zn_8更稳定的合金相。分析其电子结构特征,这主要是由于Al原子和Zn原子之间电子杂化的贡献,进一步在原子尺度上揭示了三元合金的稳定性特征。在弹性性质方面,Mg_4Zn_8、Mg_4Zn_6Al_2和Mg_4Zn_2Al_6合金均呈延性相,而Mg_4Zn_6Al_2在抗外力变形能力、抗剪切变形能力和刚度方面综合性能最强。
The structure,electronic structure and elastic property of Mg-Zn and Mg-Zn-Al alloy were systematically studied by the first principles based on density functional theory.The results show that Mg4Zn8 alloy is the most stable phase of the calculated Mg-Zn binary alloy,which is consistent with those of the corresponding simulations and experiments.In the ternary alloy,the alloy phases Mg4Zn6Al2 and Mg4Zn2Al6 are more stable than Mg4Zn8.According to the electronic structure of the system,this is mainly due to the contribution of the hybridization between Al and Zn atoms.The fact furtherly reveals the stability of the ternary alloy at atomic scale.Mg4Zn8,Mg4Zn6Al2 and Mg4Zn2Al6 alloy are all good at elastic property.Mg4Zn6Al2 is the phase with maximum stiffness,largest non-deformability and anti-shear ability.
作者
李坤
李晶
梅平平
马张博
杨雯
李永堂
LI Kun;LI Jing;MEI Pingping;MA Zhangbo;YANG Wen;LI Yongtang(Shanxi Key Laboratory of Metal Forming Theory and Technology,School of Materials Science and Engineering,Taiyuan University of Science and Technology,Taiyuan 030024,China)
出处
《热加工工艺》
北大核心
2019年第2期46-49,共4页
Hot Working Technology
基金
山西省回国留学人员科研资助项目(2016-096)
山西省重点学科建设经费资助项目(2018)
关键词
镁合金
第一性原理
电子结构
弹性性质
Mg alloy
first principles
electronic structure
elastic property
