Point defect structures of YA12 and ZrCo2 Laves phase compounds by first-principles calculations
- ORNL
In Laves phase alloys with prominent size mismatch between constituent atoms and/or large negative enthalpy of formation, the existence of vacancies as the dominant point defect type is often suggested. However, there are not enough experimental data to prove or disprove these arguments. Employing first-principles calculations, we study the point defect structures of YAl{sub 2} and ZrCo{sub 2} C15 Laves phases, as both compounds exhibit large size mismatch between constituent atoms, and large negative enthalpy of formation. We find that one must go beyond the simple geometrical or enthalpy arguments in determining the point defect structures of these alloys. In both compounds, the point defect structure is found to be dominated by the anti-site defects on the larger atom-rich side of the stoichiometry.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 931630
- Journal Information:
- Intermetallics, Vol. 15, Issue 1; ISSN 0966-9795
- Country of Publication:
- United States
- Language:
- English
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