Mg-Zn系合金电子结构和弹性性质的第一性原理研究
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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 Mg_4Zn_8 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 Mg_4Zn_6Al_2 and Mg_4Zn_2Al_6 are more stable than Mg_4Zn_8. 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. Mg_4Zn_8, Mg_4Zn_6Al_2 and Mg_4Zn_2Al_6 alloy are all good at elastic property.Mg_4Zn_6Al_2 is the phase with maximum stiffness,largest non-deformability and anti-shear ability.
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 Mg_4Zn_8 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 Mg_4Zn_6Al_2 and Mg_4Zn_2Al_6 are more stable than Mg_4Zn_8. 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. Mg_4Zn_8, Mg_4Zn_6Al_2 and Mg_4Zn_2Al_6 alloy are all good at elastic property.Mg_4Zn_6Al_2 is the phase with maximum stiffness,largest non-deformability and anti-shear ability.
引文
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[2]余刚,刘跃龙,李瑛,等.Mg合金的腐蚀与防护[J].中国有色金属学报,2002,12(6):1087-1099.
[3]丁文江.镁合金科学与技术[M].北京:科学出版社,2007.
[4] Clark S J, Segall M D, Pickard C J, et al.First principles methods using CASTEP[J]. Zeitschrift fuer Kristallographie,2005,220(5/6):567-570.
[5] Perdew J P, Burke K, Ernzerhof M.Generalized gradient approximation made simple[J].Phys. Rev. Lett.,1996,77(18):3865-3868.
[6]彭思雯.Mg-Zn系镁合金第一性原理计算[D].沈阳:沈阳工业大学,2016:1-58.
[7]毛萍莉,于波,刘正,等.Mg-Zn-Ca合金中AB2型金属间化合物电子结构和弹性性质的第一性原理计算[J].金属学报,2013,49(10):1227-1233.