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采用密度泛函理论的第一性原理平面波超软赝势,并用广义梯度近似、Perdew-Wang 91函数处理交换关联势的方法计算了在HfC超晶胞中掺入Cr、Al后的三元复合物(Hf_(1-x)Cr_xC、Hf_(1-x)Al_xC,x=0-1)的晶体结构和电子性质,并就形成能讨论其相对稳定性。结果显示掺杂量增多,复合物的形成能增加,稳定性降低,当Cr、Al的量分别小于63%、55%时复合物最稳定,掺Cr的稳定性优于掺Al,Cr有较多的d电子参与杂化成键,且成键作用强,使C-Cr键的共价性、金属性比C-Al键强。
First-principles plane-wave ultra-soft pseudo-potential of density functional theory (DFT) was used. The generalized gradient approximation and Perdew-Wang 91 function were used to deal with exchangeable potential. The crystal structures and electronic properties of (Hf_ (1-x) Cr_xC, Hf_ (1-x) Al_xC, x = 0-1) were discussed and their relative stability was discussed in terms of formation. The results show that the doping amount increases, the formation of complex increases, the stability decreases. When the contents of Cr and Al are less than 63% and 55% respectively, the stability of the composite is the best. Many d electrons participate in hybrid bonding, and the strong bond formation, so that the C-Cr bond covalent, the metal is stronger than the C-Al bond.