采用基于密度泛函理论的第一性原理方法研究了二元的fcc-HfN和三元分散相fcc-Hf1-xSi,N及fcc-HfSixN1-x的原子结构、电子结构与弹性性质.计算提供了HfN和置换固溶体Hf1-xSi,N及 HfSixN1-x的晶格常数、内聚能、弹性常数和电子态密度.结果表明,HfN及其固溶体Hf1-xSixN、HfSix N1-x都呈现出金属性,并且其加Si后更具金属性,HfSix N1-x的力学性能有所改善,Hf1-xSixN的综合性能(除G44基本不变外)有所下降,随着x的增大这种趋势越发明显,这些是由于电子结构的改变引起的.
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