Multiscale Modelling and SimulationNo Access

SITE PREFERENCE AND ELASTIC PROPERTIES OF A₂-Ti₃Al WITH OXYGEN IMPURITY: A FIRST-PRINCIPLES STUDY

YE WEI

School of Material Science and Engineering, Beijing 100191, China

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YING ZHANG

Department of Physics Beijing University of Aeronautics and Astronautics, Beijing 100191, China

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GUANG-HONG LU

School of Material Science and Engineering, Beijing 100191, China

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, and

HUIBIN XU

School of Material Science and Engineering, Beijing 100191, China

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https://doi.org/10.1142/S021797921006557XCited by:13 (Source: Crossref)

Abstract

We employed a first-principles method based on the density functional theory to investigate the effect of impurity O on the site preference and elastic properties of α₂-Ti₃Al. We found that the O atom prefers to occupy the Ti-rich octahedral interstitial site in α₂-Ti₃Al. We calculated the elastic constants of α₂-Ti₃Al with single O atom, which demonstrate that the O presence has no large effect on α₂-Ti₃Al according to the empirical criterions. Other factors such as O cluster should be taken into account to understand the deleterious effect of O on α₂-Ti₃Al. Our results provide a useful reference to further study the mechanical properties of TiAl alloys.

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