@article{e0bb924463a7492f9536160ab86ddb81,
title = "The bonding variation of γ-TiAl during deformation",
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.",
author = "Jinkai Wang and Xin Cui and Jianxin Huang and Hao Wang and Zhanpeng Lu and Yanlin He and Ying Chen",
note = "Funding Information: The authors thank Professor Buˇcko Tom{\'a}ˇs for fruitful discussions. This work was financially supported by the National Key R&D Program of China (2017YFB0304402) and the National Natural Science Foundation of China (51971127). Computations were partly performed using the SR16000 supercomputer of the Institute for Materials Research, Tohoku University. The authors appreciate the High Performance Computing Center of Shanghai University, and Shanghai Engineering Research Center of Intelligent Computing System (No. 19DZ2252600) for providing the computing resources and technical support. Funding Information: The authors thank Professor Bu{\v c}ko Tom{\'a}{\v s} for fruitful discussions. This work was financially supported by the National Key R&D Program of China (2017YFB0304402) and the National Natural Science Foundation of China (51971127). Computations were partly performed using the SR16000 supercomputer of the Institute for Materials Research, Tohoku University. The authors appreciate the High Performance Computing Center of Shanghai University, and Shanghai Engineering Research Center of Intelligent Computing System (No. 19DZ2252600) for providing the computing resources and technical support. Publisher Copyright: {\textcopyright} the Owner Societies 2021.",
year = "2021",
month = feb,
day = "14",
doi = "10.1039/d0cp06395a",
language = "English",
volume = "23",
pages = "3905--3914",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "6",
}