The structure and effective pair potential of liquid manganese near the melting point |
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Authors: | Takashi Arai Seiichi Naito Isao Yokoyama |
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Affiliation: | Department of Mathematics and Physics, National Defense Academy, Yokosuka 239, Japan |
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Abstract: | 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, Zs, 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 Zs is supported by the Gibbs-Bogoliubov method using the OCP reference system. |
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