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Vacancies effect on the mechanical properties in B2 FeAl intermetallic by the first-principles study
Published in Philosophical Magazine, 2019
Lin Song, Xuelei Tian, Huiyu Jiang, Wenhui Yu, Zhiyue Zhao, Hongliang Zheng, Jingyu Qin, Xiaohang Lin
In the experiments, the vacancy concentration of FeAl is much higher than that of other similar intermetallics and metals, which reaches up to 3.3 at.% [6]. The formation energies of different structures with different types of vacancies are presented in Table 2. The geometries of the most stable structures are shown in Figure 3. Thermodynamic stability is determined by the formation energy of the intermetallic. The most stable structures have the lowest formation enthalpy, in other words, these structures are most thermodynamically stable. A key qualitative finding of this calculation is that the vacancy concentration of FeAl intermetallic in the range of 1.8 at.%–5.6 at.% is more likely to form VFe than all other structures.