Mg_2Sn的弹性性能和电子结构的第一性原理计算  

Elastic and electronic properties of Mg_2Sn from first-principles calculations

作　　者：李鹏博[1] 潘荣凯[1] 马丽[1] 王明辉[1] 卞楠 唐壁玉[1] 彭立明[1] 丁文江[1] 

机构地区：[1]广西大学化学化工学院,广西南宁530004

出　　处：《广西大学学报（自然科学版）》2014年第3期479-483,共5页Journal of Guangxi University（Natural Science Edition）

基　　金：国家自然科学基金资助项目(51071053)

摘　　要：采用基于密度泛函理论的第一性原理计算方法来研究预测Mg2Sn合金相的弹性性能和电子结构。优化计算所得的晶胞参数与实验值符合很好,其负的形成焓表明Mg2Sn具有热力学稳定性。利用应变和应变能的函数关系以及Voigat-Reuss-Hill(VRH)近似法计算了弹性常数和弹性模量,结果表明Mg2Sn有优良的弹性行为。电子结构表明Mg2Sn中存在着Sn—Sn共价键,其在提高Mg2Sn的弹性性能中起着重要的作用。Elastic and electronic properties of the Mg2Sn were investigated using first-principles calculations within the density functional theory. The calculated structural parameters are in good agreement with the available experimental results. The calculated formation enthalpy shows that this phase is thermodynamically stable. The function of strain and strain energy and the Voigat-ReussHill（ VRH） approximation method were used to calculate the elastic constants and elastic modulus.The results show that Mg2Sn has the excellent elastic behavior. The calculated electronic structures demonstrate that Mg2Sn has the Sn-Sn covalent bond,and the Sn-Sn covalent bond plays an important role for the elastic behavior of Mg2Sn.

关 键 词：第一性原理 弹性性能 电子结构 Mg2Sn 

分 类 号：O641.121[理学—物理化学]