采用基于密度函数理论的缀加平面波加局域轨道方法和超晶胞方法对Mo含量(原 子分数）为4.17%—37.5%的Ti-Mo二元合金的能量、 电子结构以及弹性性质进行了理论计 算，研究了Mo含量对Ti-Mo合金的β 结构稳定性和弹性性质的影响. 结果表明，随着Mo 含量的升高，Ti-Mo合金的β结构稳定性提高，正方 剪切常数(tetragonal shear constant)C' 以及弹性模量B, E和G均呈单调增加；当Mo含量为 4.77%时，正方剪切常数C'略大于零， 此时Ti-Mo合金的β结构稳定性和弹性模量均最低.
The energetic, electronic structure and elastic property of the Ti-Mo binary alloys with Mo contents ranging from 4.17 at.% to 37.5 at.% were calculated using the method of supercell and augmented plane waves plus local orbitals within generalized gradient approximation. Based on the calculated results, the influences of Mo contents on the β phase stability and elastic property of Ti-Mo alloys were investigated. The results showed that the β phase stability, tetragonal shear constant C', bulk modulus, Young's modulus and shear modulus of Ti-Mo alloys increase monotonously with an increasing of Mo contents. The Ti-Mo alloy achieves low phase stability and low elastic modulus when the tetragonal shear constant C' reaches nearly zero.
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