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The mechanical properties of Cu-Al gradient structure from the tensile test have been investigated by molecular dynamics simulation.The tight binding (TB) potential was used first to model the interaction between atoms.The parameters of TB potential were fitted according to several reference data including the binding energies, atomic forces of structures at equilibrium, and elastic constants of CuAl, CuAl2 and Cu3Al by density functional theory (DFT) calculation or experimental results.