First-principles-based design of alloy surface materials

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Based on first-principles calculation, we develop calculation method that enables us to systematically predict structure, phase stability, and catalytic properties for alloy surfaces. Furthermore, we develop theoretical method of "Variable Lattice Cluster Expansion (VLCE)" that can treat alloy surfaces whose crystal structure depend on their circumstances including composition, atomic arrangements, and adsorbate structure, which cannot be treated by existing calculation method so far. Our proposed method of VLCE can significantly expand applicability of first-principles-based design of alloy surface materials.