Hf1-xSixN及HfSixN1-x结构和力学性能的第一性原理研究

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-xSixN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-xSixN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、HfSixN1-x都呈现出金属性,并且其加Si后更具金属性,HfSixN1-x的力学性能有所改善,Hf1-xSixN的综合性能(除C44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。

First-principles Study of Structure and Mechanical Properties of Hf1-xSixN and HfSixN1-x

Atomic structure,electronic structure and elastic properties of the binary HfN and ternary dispersed Hf1-xSixN and HfSixN1-x via first principles based on density functional theory method were studied.The lattice constants,cohesive energy,elastic constants and the electronic density of states of the HfN and its substitution solid solution Hf1-xSixN and HfSixN1-x were provided.It′s obvious that metallicity of HfN and its solid solution has emerged,and its solid solution is more metallic,the mechanical properties of HfSixN1-x is better than HfN,the gene-ral performance of Hf1-xSixN(in addition to C44 is essentially the same) has decreased,with the increase of x,this trend is more evident,and all of the above due to the changes of electronic structure.