首页|Effect of Zr, Hf, and Sn Additives on Elastic Properties of α2 -Ti3Al Phase by First-principles Calculations

Effect of Zr, Hf, and Sn Additives on Elastic Properties of α2 -Ti3Al Phase by First-principles Calculations

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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.

α2-Ti3Alneutral elementambient ductilityfirst-principles

ZHANG Chaoyan、HOU Hua、ZHAO Yuhong、YANG Xiaomin、HAN Peide

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College of Materials Science and Engineering, North University of China, Taiyuan 030051, China

College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

Funded by the International Cooperation Project of the Ministry of Science and Technology of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaInternational Science and technology cooperation project of Shanxi ProvinceResearch Project Supported by Shanxi Scholarship Council of China

2014DFA503205167422651574207515742065127417520150810412016-Key 2

2017

10.1007/s11595-017-1694-7

武汉理工大学学报(材料科学版)(英文版)
武汉理工大学

武汉理工大学学报(材料科学版)(英文版)

CSTPCDEI
影响因子：0.253
ISSN：1000-2413
年,卷(期)：2017.32(4)
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