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采用基于密度泛函理论的第一性原理赝势平面波方法计算了Cr2AlC的M位置的固溶体Cr4-xMoxAl2C2的相稳定性及电子结构。通过对Cr4-xMoxAl2C2的弹性常数、形成能和结合能的计算分析,得到Cr4-xMoxAl2C2在力学和热力学上都是稳定的,从而确定Cr4-xMoxAl2C2是结构稳定的化合物。另外,还对Cr4-xMoxAl2C2的体模量、剪切模量和态密度进行了计算与分析。通过对B/G的分析发现,Cr4-xMoxAl2C2表现出脆性,但随Mo含量的增加,Cr4-xMoxAl2C2的韧性逐渐提高。
The phase stability and electronic structure of the solid solution Cr4-xMoxAl2C2 at the M site of Cr2AlC were calculated using the first-principle pseudopotential plane wave method based on density functional theory. The calculated Cr4-xMoxAl2C2 elastic constants, formation energy and binding energies were obtained, and Cr4-xMoxAl2C2 was stable in both mechanics and thermodynamics. It was confirmed that Cr4-xMoxAl2C2 was a structurally stable compound. In addition, the bulk modulus, shear modulus and density of state of Cr4-xMoxAl2C2 were also calculated and analyzed. Through the analysis of B / G, Cr4-xMoxAl2C2 showed brittleness, but with the increase of Mo content, the toughness of Cr4-xMoxAl2C2 gradually increased.