Melting of Transition Metals at High Pressure and the Influence of Liquid Frustration. I. The Late Metals Cu, Ni and Fe

摘要

This report focuses on the role that frustration, or preferred liquid local ordering, plays in the melting of transition metals. Specifically, Cu, Ni and Fe. It is proposed that for liquids of metals with partially filled d-bands (Ni and Fe) frustration caused by Peierls/Jahn-Teller distortion and pressure-induced s-d electron promotion provides a mechanism for creating and enhancing the stability of local structures. At the most elementary level, liquid structures are essentially impurities that lower the freezing point. In the case of transition metals with partially filled d-bands, the application of pressure induces s-d electron promotion increases the concentration of local structures. This leads to melting slopes for Ni and Fe that are considerably lower than measured for Cu, and lower than for theoretical predictions employing models in which liquid structures are neglected.