γ-TiAl在变形过程中的键合变化。

The bonding variation of γ-TiAl during deformation.

作者信息

Wang Jinkai, Cui Xin, Huang Jianxin, Wang Hao, Lu Zhanpeng, He Yanlin, Chen Ying

机构信息

State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, 99 Shangda Road, BaoShan District, Shanghai 200444, China.

Department of Nanomechanics, School of Engineering, Tohoku University, 6-6-01 Aramakiaoba, Aoba-ku Sendai, 980-8579, Japan.

出版信息

Phys Chem Chem Phys. 2021 Feb 19;23(6):3905-3914. doi: 10.1039/d0cp06395a.

DOI:10.1039/d0cp06395a

PMID:33543183

Abstract

To improve the ductility of γ-TiAl, the complicated interaction of Ti-Al chemical bonds, Al-Al covalent bonds, and Ti metallic bonds in the process of deformation should be evaluated. The electronic structure variation of γ-TiAl during deformation is investigated using first-principles calculation with the local energy schemes. The relative influence of these bonds on atomic stability is for the first time qualitatively evaluated by the combination of local energy schemes and Electron Localization Function (ELF) analysis. The discrepant influence pattern of some alloy elements on ductility is discussed based on the bonding analysis.

摘要

为提高γ-TiAl的延展性，应评估其在变形过程中Ti-Al化学键、Al-Al共价键和Ti金属键之间复杂的相互作用。采用基于局域能量方案的第一性原理计算方法，研究γ-TiAl在变形过程中的电子结构变化。首次通过结合局域能量方案和电子定域函数（ELF）分析，定性评估这些键对原子稳定性的相对影响。基于键合分析，讨论了一些合金元素对延展性的不同影响模式。