First-principles study of Co3(Al,W) alloys using special quasirandom structures
Journal Article
·
· Scripta Materialia
- Los Alamos National Laboratory
We have developed 32-atom special quasi-random structures (SQSs) to model the substitutionally random pseudo-binary A3(B0.5C0.5) alloys in L12, D019, and D03 crystal structures, respectively. First-principles SQS calculations are performed to examine the phase stability of the recently identified L12-Co3Al0.5W0.5 compound in the Co-Al-W ternary system. By computing total energy as a function of applied strain, the single-crystal elastic constants of L12-Co3Al0.5W0.5 are also predicted and our results show excellent agreement with recent experimental measurements.
- Research Organization:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC52-06NA25396
- OSTI ID:
- 957714
- Report Number(s):
- LA-UR-08-04261; LA-UR-08-4261; SCMAF7; TRN: US201016%%126
- Journal Information:
- Scripta Materialia, Journal Name: Scripta Materialia; ISSN 1359-6462
- Country of Publication:
- United States
- Language:
- English
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