Effective pair potential reproducing the measured structure factor of liquid Cu near the melting point

Abstract

An effective pair potential for liquid Co at 1423 K has been obtained from small-angle structure factor data with the help of inverse power potentials to describe the structure factors in the high-wavenumber region. This effective pair potential indicates a marked difference, in position and depth of the first minimum, from the interatomic potential derived from first principles. The experimental structure data, from well below the first peak to high wavenumber, can be reproduced by a molecular dynamics simulation using the present effective pair potential. The molecular dynamics results for the pair distribution function, the specific heat at constant volume, the self-diffusion constant and the shear viscosity coefficient are also presented in comparison with the experimental data.