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

作     者：张超彦 侯华 ZHAO Yuhong YANG Xiaomin HAN Peide 

作者机构：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 Chino 

出 版 物：《Journal of Wuhan University of Technology(Materials Science)》 (武汉理工大学学报（材料科学英文版）)

年 卷 期：2017年第32卷第4期

页      面：944-950页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：Funded by the International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320) the National Natural Science Foundation of China(Nos.51674226,51574207,51574206,and 51274175) the International Science and technology cooperation project of Shanxi Province(No.2015081041) the Research Project Supported by Shanxi Scholarship Council of China(Nos.2016-Key 2) 

主　　题：α2 Ti3Al neutral element ambient ductility first principles 

摘      要：First-principles calculations within density functional theory have been carried out to investigate 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.