The crystal and electronic structures of Ti–doped D022 type NbAl3 are evaluated by first–principles method. The Ti–doped effects on their mechanical and optical properties are analyzed according to the electronic structures calculation, specifically, while the Ti–doped atomic percentages are 3.13 at%, 6.25 at%, and 9.38 at% as well as 12.50 at%. The results suggested that the bulk modulus, shear modulus and Young's modulus of the Ti–doped NbAl₃ compound have a decreasing trend with the doping concentration increasing. This attributed to the covalent bonds between niobium and aluminum being abated by Ti–doped effect. Meanwhile, the intrinsic brittleness of the NbAl₃ at room temperature is improved slightly with the doping concentration increasing. Additionally, the optical properties of the D022 type NbAl₃ compound are also tailored distinctly after doped by titanium element, especially, in those systems in which niobium sites substituted by titanium are improved much better.

用第一原理方法评估了掺Ti D022型NbAl3的晶体和电子结构。根据电子结构计算分析了掺Ti对其机械和光学性能的影响，具体而言，掺Ti原子百分比为3.13 at％，6.25 at％和9.38 at％以及12.50 at％。结果表明，Ti掺杂的NbAl ₃化合物的体积模量，剪切模量和杨氏模量随掺杂浓度的增加而减小。这归因于钛掺杂效应减弱了铌和铝之间的共价键。同时，NbAl ₃的固有脆性随着掺杂浓度的增加，室温下的温度略有改善。此外，D022型NbAl ₃化合物的光学性质在掺杂钛元素后也得到了明显调整，特别是在那些钛取代的铌位得到更好改善的体系中。