TiAl+Nb系Nb原子有序占位方式的计算

Calculation of Nb Ordering Occupation in TiAl+Nb System

摘要: 运用原子间相互作用的对势模型计算了不同配比下Nb在TiAl点阵中的各种可能有序占位结构的结合能,找到了各配比的最低能量Nb原子有序占位方式,总结了不同Al含量下的Nb原子有序占位规律.

Abstract: The formation energy of all possible ordering structures formed by different Nb occupation in Ti sublattice of TiAl with various composition is calculated using the pair-wise potential model. The Nb occupation way with minimum energy is found. The rules of Nb occupation with different Al content were obtained.