Point defect structures of YA12 and ZrCo2 Laves phase compounds by first-principles calculations
Abstract
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.
- Authors:
-
- ORNL
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 931630
- DOE Contract Number:
- DE-AC05-00OR22725
- Resource Type:
- Journal Article
- Journal Name:
- Intermetallics
- Additional Journal Information:
- Journal Volume: 15; Journal Issue: 1; Journal ID: ISSN 0966-9795
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; YTTRIUM ALLOYS; ALUMINIUM ALLOYS; ZIRCONIUM ALLOYS; COBALT ALLOYS; ENTHALPY; FORMATION HEAT; LAVES PHASES; POINT DEFECTS
Citation Formats
Krcmar, Maja, and Fu, Chong Long. Point defect structures of YA12 and ZrCo2 Laves phase compounds by first-principles calculations. United States: N. p., 2007.
Web. doi:10.1016/j.intermet.2006.02.004.
Krcmar, Maja, & Fu, Chong Long. Point defect structures of YA12 and ZrCo2 Laves phase compounds by first-principles calculations. United States. https://doi.org/10.1016/j.intermet.2006.02.004
Krcmar, Maja, and Fu, Chong Long. 2007.
"Point defect structures of YA12 and ZrCo2 Laves phase compounds by first-principles calculations". United States. https://doi.org/10.1016/j.intermet.2006.02.004.
@article{osti_931630,
title = {Point defect structures of YA12 and ZrCo2 Laves phase compounds by first-principles calculations},
author = {Krcmar, Maja and Fu, Chong Long},
abstractNote = {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.},
doi = {10.1016/j.intermet.2006.02.004},
url = {https://www.osti.gov/biblio/931630},
journal = {Intermetallics},
issn = {0966-9795},
number = 1,
volume = 15,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}