Ti-Al金属间化合物的力热性能及其能带计算

为了比较Ti-Al合金中主要合金相的力热性能和电子结构的差异,对Ti-Al合金中的TiAl、TiAl_2、TiAl_3与Ti3Al金属间化合物的生成热、结合能、弹性系数、电子能带和电子态密度进行了计算,且计算中采用了基于密度泛函理论的第一性原理以及Materials Studio软件中的CASTEP软件包.结果表明,4种金属间化合物中Ti3Al相的合金化形成能力最强,结构也最稳定,Ti3Al相呈韧性,且抗变形能力和刚性最强.4种金属间化合物均无能量禁带,均属于金属性材料,其中Ti3Al相金属性最强,Ti A13相金属性最弱.

Calculation on mechanical and thermal properties and energy band in Ti-Al intermetallic compounds

In order to compare the differences in the mechanical and thermal properties and electronic structures, the formation enthalpy, cohesive energy, elastic coefficient, electron energy band and density of electronic states for the TiAl, TiAl₂, TiAl₃ and Ti₃Al intermetallic compounds in Ti-Al alloy were calculated. In addition, the first principles based on density functional theory and the software package CASTEP in the Materials Studio software were adopted. The results show that among four intermetallic compounds, the alloying ability of Ti₃Al is the strongest, and its structure is the most stable. Moreover, the Ti₃Al is ductile, and has the best deformation resistance and rigidity. All four intermetallic compounds have no energy forbidden band, and belong to the metallic materials. The metallicity of Ti₃A1 is the strongest, and that of TiA1₃ is the weakest.