TiAl+Nb系Nb原子有序占位方式的計算

Calculation of Nb Ordering Occupation in TiAl+Nb System

摘要: 運用原子間相互作用的對勢模型計算了不同配比下Nb在TiAl點陣中的各種可能有序占位結構的結合能,找到了各配比的最低能量Nb原子有序占位方式,總結了不同Al含量下的Nb原子有序占位規律.

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.