First-Principles Calculations for Stable β-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model
Fushi Jiang1,2,3, Chang Pang4, Zhaoyang Zheng5, Qing Wang1, Jijun Zhao1, Chuang Dong1(
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Fig. 2. Parallelepiped super-cell unit satisfying the cluster formula [Mo-Ti14]Mo (monotectoid alloy), defined by linking the [Mo-Ti14] cluster center (red atoms, Mo) as the cell vertices. There is only one Mo glue atom (gray atoms) in the unit. The cluster shell atoms are represented by green and blue atoms
