| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5468095 | Vacuum | 2017 | 16 Pages |
Abstract
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 electronic structure shows that the removed atom weakens the localized hybridization between atoms, and forms the weak Ru-Al bond along the shear direction. Finally, we predict that these vacancies improve the heat capacity of RuAl due to the vibration of the removed atom.
Related Topics
Physical Sciences and Engineering
Materials Science
Surfaces, Coatings and Films
Authors
Yong Pan, Chao Jin,