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First-principle simulations have been applied to investigate the effect of copper(Cu) or aluminum(Al) content on the ductility of Al_3Ti,AlTi,AlCu,and AlTiCu_2 alloys.The mechanical stable and elastic properties of Al-based intermetallic compounds are researched by density functional theory with the generalized gradient approximation(DFT-GGA).The calculated lattice constants are in conformity with the previous experimental and theoretical data.The deduced elastic constants show that the investigated Al_3Ti,AlTi,AlCu,and AlTiCu_2 structures are mechanically stable.Shear modulus,Young’s modulus,Poisson’s ratio,and the ratio B/G have also been figured out by using reckoned elastic constants.A further analysis of Young’s modulus and Poisson’s ratio reveals that the third added element copper content has significant effects on the Al-Ti-based ICs ductile character.
First-principle simulations have been applied to investigate the effect of copper (Cu) or aluminum (Al) content on the ductility of Al_3Ti, AlTi, AlCu, and AlTiCu_2 alloys. The mechanical stability and elastic properties of Al-based intermetallic compounds are researched by density functional theory with the generalized gradient approximation (DFT-GGA). The calculated lattice constants are in conformity with the previous experimental and theoretical data. The deduced elastic constants show that the investigated Al_3Ti, AlTi, AlCu, and AlTiCu_2 structures are mechanically stable Young modulus, Poisson’s ratio, and the ratio B / G have also been figured out by using reckoned elastic constants. A further analysis of Young’s modulus and Poisson’s ratio reveals that the third added element copper content has significant effects on the Al -Ti-based ICs ductile character.