Liquid immiscibility in an Fe-Cu alloy by molecular dynamics simulation.

Liquid-liquid phase segregation in an Fe-Cu melt is investigated by molecular dynamics (MD) simulation based upon a newly developed embedded atom method due to Bonny. The partial pair correlation functions (PPCF) of liquid Fe(50)Cu(50) at a temperature of 1873 K show stronger interaction of homogeneous atom pairs. The coordination number (CN) of Cu-Cu and Fe-Fe in Fe(50)Cu(50) melt is about 11, much higher than that of Fe-Cu. Liquid-liquid phase segregation has also been observed clearly by the atom snapshot method. The calculated enthalpy of mixing is positive in the whole concentration range and the Bhatia-Thornton (BT) structure factor S(CC)(q) increases sharply at lower q, which are all typical features of dense fluid that exhibits a phase segregation tendency. Our present work provides an understanding of atomic-scale phase segregation in liquid Fe-Cu alloy.