【摘 要】
：
First-principles calculations within density functional theory have been carried out to inves-tigate α2 phase in the Ti3Al based alloy with Zr, Hf, and Sn (6.25at%) elements doped. The lattice constants, total energies and elastic constants were calculate
【机 构】
：
College of Materials Science and Engineering, North University of China, Taiyuan 030051, China;Colle
【出 处】
：
武汉理工大学学报（材料科学版）（英文版）
论文部分内容阅读
First-principles calculations within density functional theory have been carried out to inves-tigate α2 phase in the Ti3Al based alloy with Zr, Hf, and Sn (6.25at%) elements doped. The lattice constants, total energies and elastic constants were calculated for the supercells. The formation enthalpies, bulk modulus, shear modulus, Young\'s modulus, and intrinsic hardness were investigated. The ductility of the doped α2 phases was analyzed by the Cauchy pressure, G/B and Poisson\'s ratio. The results show that the substitution of Ti(6 h) by Zr, Hf, and the substitution of Al(2n) by Sn can make the doped α2 phase more stable. The inflexibility and hardness of α2 phase can be enhanced by doping with Zr and Hf, while Sn brings the opposite effect. Sn is more powerful to improve the ductility of the doped α2 phase than Hf, but Zr can increase the brittleness. The densities of states (DOS and PDOS) and the difference charge density are obtained to reveal the underlying mechanism of the effect of alloying elements.
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