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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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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
DOI: 10.3724/SP.J.1037.2013.00266, PP. 1227-1233
Keywords: 镁合金,第一原理计算,结构稳定性,电子结构,弹性性质
Abstract:
通过基于密度泛函理论的第一性原理计算方法,对Mg2Sn,Mg2Ca和MgZn2的结构稳定性、电子结构和弹性性质进行了计算,计算所得晶格参数与实验值和文献计算值吻合.合金形成热和结合能的计算结果表明,Mg2Sn具有最强的合金形成能力和结构稳定性.通过对Mg2Sn,Mg2Ca和MgZn2的电子态密度(DOS)和差分电荷密度进行计算,分析了其结构稳定性和弹性性质的机制.计算了Mg2Sn,Mg2Ca和MgZn2的弹性常数,推导了体模量Bu,剪切模量G,Young's模量E和Poisson比ν的数值,结果表明,Mg2Sn为脆性相,Mg2Ca和MgZn2为延性相,Mg2Sn的刚度最大,MgZn2的塑性最好.
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