采用基于密度函数理论的缀加平面波加局域轨道(APW+lo)方法和超晶胞方法对Nb含量为6.25%～37.5%Nb(摩尔分数)的Ti-Nb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Nb含量对Ti-Nb合金的β结构稳定性和弹性性质的影响.结果表明,随着Nb含量的升高,Ti-Nb合金的β结构稳定性提高,正方剪切常数C′以及弹性模量K、E和G呈单调增加.当Nb含量为9.87%时,正方剪切常数大于并接近于零,此时Ti-Nb合金的β结构稳定性最低,并具有最低的弹性模量.
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