| Based upon ab initio electronic structure calculations by the Korringa-Kohn-Rostoker coherent potential approximation and Monte Carlo simulation under a layer-by-layer crystal growth condition, we simulate the two-dimensional spinodal nano-decomposition of Cu-Ni alloy (Cu 40%), which is quite reasonably in agreement with the experimental observations. Moreover, we also simulate the formation of a self-organized quasi-one-dimensional nano-structure (Konbu-Phase) of Cu-Ni alloy with Cu 20%. We propose a new mechanism of the giant Peltier coefficient dramatically enhanced by the one-dimensional singular density of states in the Konbu-Phase. We continue to perform the calculation with Fe-Cu alloy in two cases: alloy with Fe 20% (fcc structure with Cu-rich condition) and alloy with Cu 20% (bcc structure with Fe-rich condition). We obtain the Konbu-phase of Fe-Cu alloy with Cu 20% which is predicted to be a promising candidate for producing giant Peltier cooling devices. For the alloy with Fe 20%, after simulating the formation of Konbu-phase, we calculate Curie temperature and blocking temperature by Monte Carlo method. This alloy is expected to be a strong ferromagnetic material with large magneto-crystal anisotropy or shape anisotropy. |
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