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The performance of special-quasirandom structures (SQSs) for the description of elastic properties of random alloys was evaluated. A set of system-independent 32-atom-fcc SQS spanning the entire concentration range was generated and used to determine C₁₁, C₁₂, and C₄₄ of binary random substitutional AlTi alloys. The elastic properties of these alloys could be described using the set of SQS with an accuracy comparable to the accuracy achievable by statistical sampling of the configurational space of 3×3×3 (108 atom, C₄₄) and 4×4×4 (256 atom, C₁₁ and C₁₂) fcc supercells, irrespective of the impurity concentration. The smaller system size makes the proposed SQS ideal candidates for the ab initio determination of the elastic constants of random substitutional alloys. The set of optimized SQS is provided.
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Pezold et al. (2010) studied this question.
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