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采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了Nb掺杂对TiO2/NiTi界面电子结构的影响.体系生成能的计算结果表明,4种TiO2/NiTi界面结构中,NiTi中Ti原子和TiO2中O原子相邻的界面,即Ti/O界面的生成能最大,结构最稳定.在Ti/O界面结构优化的基础上,态密度、电荷分布以及集居数的计算结果均表明:Nb原子取代界面上的Ti原子后,界面原子之间的结合力增强,且界面附近的基体和氧化层中原子之间的相互作用也增加,有利于促进NiTi合金抗氧化性能的提高.
The influence of Nb doping on the electronic structure of TiO2 / NiTi interface has been calculated by first-principles plane wave super soft pseudopotential method based on density functional theory.The calculated results of system energy generation show that among the four kinds of TiO2 / NiTi interface structures, In NiTi, Ti atoms are adjacent to O atoms in Ti02 interface, ie Ti / O interface is the largest and the structure is the most stable. Based on Ti / O interface structure optimization, the calculation of state density, charge distribution and population number The results show that the substitution of Nb atoms for the Ti atoms in the interface enhances the binding force between the interface atoms and the interaction between the substrate and the atoms in the oxide layer near the interface increases, which is in favor of improving the oxidation resistance of the NiTi alloy improve.