硅化锆(ZrSi)弹性及其各向异性研究

Investigations of Elasticity and Anisotropy of ZrSi

基于密度泛函理论平面波方法研究了ZrSi(A)和ZrSi(B)的弹性性质及其各向异性.研究表明:两种材料总体表现为脆性,且材料的可压缩性大致相同.在弹性性质上,它们是各向异性的.这将导致应用中在制备材料时很容易产生晶格畸变与微裂纹.

The elastic and electronic structures of ZrSi（A）and ZrSi（B）were calculated using the plane wave pseudopotential method based on the first-principles density function theory.The two compounds were shown to be brittle,and their compressibility was substantially the same.It was found that ZrSi（A）and ZrSi（B）were elastic anisotropic materials,and this phenomenon was likely to result in lattice distortions and micro-cracks during the preparation of these materials.