通过第一性原理计算研究了Nb、A1共掺杂MoSi2晶体的电子结构、弹性常数和Mullikan布居数.结果表明,Nb、Al共掺杂可大幅提高MoSi2的韧性和导电性,当Nb和A1共掺杂量达到x=0.25时,MoSi2的弹性模量从408.86 GPa降低到261.30 GPa. MoSi2的电子态密度和Mullikan布居数分析表明,Nb和Al掺入后MoSi2电子态密度发生蓝移,费米能级处的电荷密度增加,体系的导电性能提高.掺杂后Mo-Al、Nb-Si键布居数减小,键长增大,原子间的共价性减弱,而A1-Si键间的共价性增强.晶体中各方向键长和键能的分布趋于对称化,MoSi2晶体韧性增强.
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