SITE PREFERENCE AND ELASTIC PROPERTIES OF A2-Ti3Al WITH OXYGEN IMPURITY: A FIRST-PRINCIPLES STUDY
作者： YE WEI , YING ZHANG , GUANG-HONG LU , HUIBIN XU
DOI: 10.1142/S021797921006557X
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摘要: We employed a first-principles method based on the density functional theory to investigate effect of impurity O site preference and elastic properties α2-Ti3Al. found that atom prefers occupy Ti-rich octahedral interstitial in calculated constants α2-Ti3Al with single atom, which demonstrate presence has no large according empirical criterions. Other factors such as cluster should be taken into account understand deleterious Our results provide useful reference further study mechanical TiAl alloys.
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