通过计算机编程建立钛的→b=-1/3〈11-20〉刃位错模型,用实空间的连分数方法计算合金元素以及稀土元素在完整晶体及位错区引起的总结构能、环境敏感镶嵌能以及各合金元素与钛的键级积分,讨论合金元素在位错区的偏聚及交互作用。计算结果表明,Al和Sn在位错扩张区偏聚,Mo,W等合金元素以及稀土元素易于在位错芯区偏聚,这些偏聚为第二相粒子析出提供了条件,从而阻碍位错运动,提高了Ti合金蠕变性能。Al与Ti的作用最强,固溶强化效果最好。稀土主要是通过细化晶粒,提高钛合金蠕变性能的。
The atomic structure model of edge dislocation was set up through computation programming. The environmentsensitive embedding energy (ESE) and total structure energy of alloy elements and RE in grains and in dislocation area were calculated by recursive method separately. The bond order integrals (BOI) between Ti and other alloy dements were also computed. The aggregation of the interaction among alloy dements in dislocation area was discussed. The calculation results showed that Al and Sn tend to aggregate in the edge dislocation expansion area, and Mo, W and other alloy elements and RE tend to aggregate at the core of edge dislocation, which provided conditions for the secondary phase so as to retard the movement of dislocation and improve the creep capability of Ti alloys. The action of Al and Ti was largest, and they had the best effect of solid solubility strengthening. RE mainly improved the creep capability of Ti alloys by micro-alloying elements.