【摘 要】
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Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys.Here we scrutinize these approaches
【机 构】
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Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Techn
【出 处】
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1st International Conference on Computational Design and Sim
论文部分内容阅读
Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys.Here we scrutinize these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects.We compare the elastic parameters obtained from SQS and CPA calculations, taking the random face-centered cubic (fcc) Ti1-xAlx alloy as example of systems with components showing different electronic structures and bonding characteristics.For the CPA and SQS calculations, we employ the Exact Muffin-Tin Orbitals (EMTO) method and the pseudopotential method as implemented in the Vienna Ab initio Simulation Package (VASP), respectively.
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