Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1502225 | Scripta Materialia | 2008 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Materials Science
Ceramics and Composites
Authors
Chao Jiang,