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Computational materials design of ferromagnetic Fe–Cu alloy by phase separation

Using ab initio electronic structure calculations by the Korringa–Kohn–Rostoker coherent potential approximation and Monte Carlo simulation of the two-dimensional spinodal nano-decomposition, we propose a new materials design for ferromagnetic Fe–Cu alloys. We demonstrate that Fe nano-wires of the size of 3–5 nm are surrounded by Cu matrix under a modified layer by layer crystal growth. Ferromagnetism is enhanced by the inhomogeneous distribution of Fe atoms in the alloy.