First-principles simulation of self-organized nano-structures with many-body interactions

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Ab initio multi-scale simulator has been developed to simulate self-organization in alloys. From～50total energies of super-cells,～10cluster interactions are estimated. These interactions are used in the Monte Carlo simulation of self-organization. The formation of GP-zone in AlCu alloy was successfully reproduced by the simulator. This method can be used not only for the metallic systems but also for alloy semiconductors, thus we can apply it to the design of energy transfer materials such as solar cell materials.