搜索

x
中国物理学会期刊

α-Mg3Sb2的电子结构和力学性能

CSTR: 32037.14.aps.58.216

Electronic structure and mechanical properties of α-Mg3Sb2

CSTR: 32037.14.aps.58.216
PDF
导出引用
  • 运用第一性原理研究了Mg-Sb合金中典型沉淀相α-Mg3Sb2的几何、电子结构和力学性能.结构优化得到的晶格常数和形成能与实验值符合很好.电子结构分析表明,具有半导体性质的α-Mg3Sb2带隙为0.303 eV,是间接带隙半导体.通过计算得到了α-Mg3Sb2的弹性常数,进而得到模量、泊松比等力学参数,对力学参数进行分析发现,α-Mg3Sb2有很好的延展性而塑性相对较差.通过对α-Mg3Sb2施加应变前后态密度的变化分析,发现对于六角结构的α-Mg3Sb2,与剪切模量相关的C11+C12,C33/2和与体模量相关的C11+C12+2C13+C33/2对体积变化不保守,而(C11-C12)/4和C44对体积变化保守.

     

    First principles calculations have been carried out to investigate the electronic structure and the mechanical properties of α-Mg3Sb2. The optimized structural parameters and formation energy are in good agreement with the experimental values. The electronic structure is also given, indicating that α-Mg3Sb2 is indirect-semiconductor. The obtained energy band gap of α-Mg3Sb2 is 0.303 eV. The elastic constaint Cij of α-Mg3Sb2 has been calculated,then the mechanical parameters such as moduli, Possions ratio, etc are abtained. By analysizing the mechanical parameters it is found that α-Mg3Sb2 has good ductility and relatively poor plasticity. In the end,the volume conservation of α-Mg3Sb2 is discussed in terms of the total density of states before and after deformations. From the results, it can be seen that the shears corresponding to (C11-C12)/4 and C44 are almost volume conserving whereas the shears corresponding to C11+C12,C33/2 and the bulk modulus related to C11+C12+2C13+C33/2 are not volume conserving.

     

    目录

    /

    返回文章
    返回