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In the paper, the interface models of Mo2FeB2 (100)/α-Fe (001) with different atomic vacancy defects are constructed. The formation energies of different atomic vacancy defects and the interface binding energies of the models are studied. The research results show that the formation energy of B atomic vacancy defect in the interface is the smallest and that of Fe atomic vacancy defect in the clad layer is the biggest. The interface binding energy of the model with B atomic vacancy defect in the interface is the biggest and that with Mo atomic vacancy defect in the interface is the smallest.

Molecular Dynamics Study on the Interface Properties of the Ternary Boride Cladding Materials with Atomic Vacancy Defects