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

发展了多尺度的从头算模拟器来模拟合金的自组织行为。由~ 50个超原胞的总能量，估算出~ 10个团簇相互作用。这些相互作用被用于自组织的蒙特卡罗模拟。该模拟器成功地再现了AlCu合金GP区的形成过程。该方法不仅适用于金属体系，也适用于合金半导体体系，因此可用于太阳能电池等能量传递材料的设计。

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.