Mo3Al2C力学及电子性质的第一性原理研究

摘要

We employ ab initio plane-wave pseudo potential density functional theory to study the mechanical and electronic properties of the cubic Mo3Al2C under pressures of 0-50 GPa. The results show that the cubic Mo3Al2C is stable under pressures of 0-50 GPa, the bulk modulus, shear modulus, Young’ modulus and incompressibility is intensified with the increase of the pressure, but the lattice pa-rameters and volume are decreased. B/G=2.26 shows that Mo3Al2C is ductile material. The bondings of Mo3Al2C are of the mixture of covalent and ionic bondings. Mo3Al2C exhibits metallic.%采用基于密度泛函理论的势平面波方法，在0-50 GPa压力作用下，对立方结构Mo3Al2C的力学性质和电子性质进行了研究。计算表明，计算得到的晶格常数与实验值符合的很好，立方结构的Mo3Al2C晶体在0-50 GPa压力下是稳定结构，块体模量，剪切模量，杨氏模量和不可压缩性随着压强的增加而增大而晶格常数和体积逐渐降低。B/G=2.26，表明这个材料是延性材料。电子性质的分析表明，Mo3Al2C表现出金属性，化学键是共价键与离子键的混合。