Nb掺杂影响NiTi金属间化合物电子结构的第一性原理计算

采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法，计算了Nb元素掺杂对B2构型NiTi金属间化合物电子结构的影响.点缺陷生成能的计算结果表明，Nb原子掺杂后，NiTi中产生Ni原子和Ti原子空位和反位点缺陷所需要的能量均明显升高；态密度计算结果表明，Nb原子掺杂后与临近原子发生了明显的s-s, p-p和d-d电子相互作用，增加了与临近原子之间的电荷密度，有利于Nb与合金原子的成键.这些由Nb掺杂所导致的NiTi电子结构和键合特征的变化均有利于促进Nb与合金原子的相互作用，在一定程关键词：NiTi金属间化合物点缺陷电子结构第一性原理计算

Effect of Nb on electronic structure of NiTi intermetallic compound. A first-principles study

The electronic structure of pure and Nb doped B2 NiTi have been calculated with the first-principle ultrasoft pseudopotential approach of the plane wave based on the density functional theory aiming at examining the effect of Nb on the electronic structure and bonding characteristic of NiTi. The point defect formation energy calculation results show that the introduction of Nb largely enhances the energy required to form the vacancies and anti-sites of both Ni and Ti sublattice. Furthermore, the calculation results on the partial density of states (PDOS) suggest that the addition of Nb increase the s-s, p-p and d-d electronic interactions between Nb and neighboring Ni and Ti atoms. The electron density of NiTi was also increased with the introduction of Nb. All these Nb-inuced results on electronic structure and bonding characteristic may hamper the hop of Ni and Ti atoms, which may facilitate to improve of oxidation resistance of NiTi intermetallic compound in the experimental findings.