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We apply the first-principles calculations to investigate the correlation between vacancy and the overall performances of RuAl. Three possible vacancies: Al-va, Ru-va and Ru-Al-va are considered. Al-va vacancy is more thermodynamic stability than that of Ru-va and Ru-Al-va vacancies. Al-va and Ru-Al-va vacancies improve the ductility of RuAl. However, Ru-va vacancy weakens the ductility. The calculated...
Thermal stability of high-temperature materials plays an important role for high-temperature application. Although molybdenum silicides(Mo-Si) are promising ultrahigh-temperature materials, the thermodynamic properties of Mo-based silicides are unknown. In this letter, we apply the first-principles calculations to investigate the influence of Si concentration on thermodynamic properties of Mo-based...
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