采用固体与分子经验电子理论(EET)计算了TiAl基合金中W原子在不同占位比时价电子结构,并分析了W的溶入量在0～5.4%之间变化对相结构因子σ_N,F,ρ_v~1,ρ_v~c,n_A以及合金性能的影响变化规律.结果表明:W含量在0～5.4%之内变化时,各原子的杂阶变化比较小,W原子仅升高了1～3个杂阶.随着W溶人量的增加,合金相的稳定性增强,强度、硬度和耐磨性提高,塑性则下降,而且这些性能的变化具有良好的连续性并能通过相结构因子来表征.这些关系对于制备梯度材料具有重要的意义.各相结构因子之间有着密切的关系,在实际合金设计时需综合考虑,从而提出改善γ-TiAl合金性能的有效途径.
The changes of valence electron structure were calculated with the empirical electron theory of solid and molecule(EET)for TiAl-based alloy with different W dissolving into Ti sublattice.Meanwhile,the effect of valence electron structures with different W contents on phase structure factors σ_N,F,ρ_v~1,ρ_v~c,n_A and the properties of alloy were discussed,moreover the W content was 0～5.4%.It was shown that,with the W content changing in the range of 0～5.4%,the hybrid orders of each atom changed very small and W atom improved only 1～3.The properties of the alloying phase such as stability,strength,hardness and wear resistance were impmved,which had favorable continuous and could be characterized by phase structure factor.This relationship had great significance for the preparation of gradient material.The close connection of the phase structure factors should be considered comprehensively,and thereby the effective method could be used to improve the properties of γ-TiAl base alloys.
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