The structure and effective pair potential of liquid manganese near the melting point

A simple-metal theory can describe, in some favorable cases, the structures of liquid 3d transition metals when the pseudopotential parameters are chosen appropriately. This is shown, using the Percus-Yevick integral equation, for liquid manganese which has a half-filled d band and is claimed to be difficult to handle theoretically. The Ashcroft empty-core form for the s-electron pseudopotential is employed. The value of core radius is determined from the density of liquid manganese at 1533 K and the effective valence, Z_s, is determined by the value of the plasma parameter with which the liquid structures and thermodynamic properties are well described by the one-component plasma (OCP) model. The validity of the value of Z_s is supported by the Gibbs-Bogoliubov method using the OCP reference system.