The influence of lattice deformation on the elastic properties of Mg2Si

被引：0
|
作者：
CHEN Qian [1 ,2 ]
XIE Quan [1 ,2 ]
XIAO QingQuan [1 ,2 ]
ZHANG JinMin [1 ,2 ]
机构：
[1] College of Science, Guizhou University
[2] Institute of New Optoelectronic Materials and Technology, Guizhou University
来源：
Science China(Physics,Mechanics & Astronomy) | 2013年 / 04期
基金：
中国国家自然科学基金;
关键词：
magnesium silicide; lattice deformation; first-principles; band structure; elastic properties;
D O I：
暂无
中图分类号：
TN304 [材料];
学科分类号：
0805 ; 080501 ; 080502 ; 080903 ;
摘要：
A detailed theoretical study of the structural and elastic properties of magnesium silicide Mg2 Si under isotropic lattice deformation has been performed based on the first-principles’ pseudopotential method. The results show that isotropic lattice deformation from 94% to 106% results in a linear decrease in the energy gap for the direct Г15-Г1 and indirect Г15-L1 transitions, while the indirect band gap Г15 -X1 increases within a range of 94%-104%, and then reduces over the range of 104%. Additionally, isotropic lattice deformation from 94% to 106% also causes a decrease in the elastic constants and modulus of Mg2 Si. Furthermore, Mg2 Si with lattice deformation from 94% to 106% is brittle, being most brittle at 94% lattice constant.
引用
收藏
页码：701 / 705
页数：5
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