First-principles study of Co3(Al,W) alloys using special quasirandom structures

Jiang, Chao

doi:10.1016/j.scriptamat.2008.07.021

First-principles study of Co3(Al,W) alloys using special quasirandom structures

Journal Article · Tue Jan 01 04:00:00 EST 2008 · Scripta Materialia

DOI:https://doi.org/10.1016/j.scriptamat.2008.07.021· OSTI ID:957714

Jiang, Chao ^[1]

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.

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Research Organization:: Los Alamos National Laboratory (LANL)

Sponsoring Organization:: DOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 957714

Report Number(s):: LA-UR-08-04261; LA-UR-08-4261

Journal Information:: Scripta Materialia, Journal Name: Scripta Materialia; ISSN 1359-6462; ISSN SCMAF7

Country of Publication:: United States

Language:: English

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First-principles study of Co3(Al,W) alloys using special quasirandom structures

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