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Molecular Dynamics Study on the Interface Properties of the Ternary Boride Cladding Materials with Atomic Vacancy Defects
2017
DEStech Transactions on Engineering and Technology Research
In the paper, the interface models of Mo 2 FeB 2 (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
doi:10.12783/dtetr/apetc2017/11033
fatcat:uhhr3sxa7jgndahcbosoosalte