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Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D03 Fe3Al

The formation energies of the T.M impurities Ti and Zr were calculated using DFT calculations at absolute zero and ab initio MD simulations at 300 K. We found that, with increasing temperature, Zr impurities become more stable and prefer to segregate at the interface of ∑5 (310)[001] grain boundary. In the case of Ti, the results show that it remains a stable defect when temperature increases.