用分子动力学方法,采用Finnis-Sinclair类型的多体势,对TiAl中小尺寸空位团(N0=2,3,4)的各种可能构形进行了模拟计算,计算了空位团的形成能、结合能,分析讨论了空位团最稳定的构形,在此基础上,研究了空位团对单空位迁移的影响.计算结果表明:在TiAl合金中,组成空位团的每个空位都尽可能地与其它空位保持最近邻关系,空位团附近有反位原子.当空位团较大时,空位团周围的原子会向空位中心塌陷,类似于空位团中包含有间隙原子.已有的空位团可作为空位的凝聚中心具有捕获或吸收附近空位的能力.
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