Effective interatomic pair potentials in liquid polyvalent metals from observed structure data

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Abstract
A method which is based on the random phase approximation (RPA) and Monte Carlo (MC) computer simulation is applied to liquid Mg, Zn, Ca, Sr, Ba, Al, In and Pb to extract the effective pair potential nu eff(r) using the experimental structure factor a(k) near the melting point. For Zn, Al, In and Pb the nu eff(r) thus obtained have a markedly raised principal minimum, while for Mg, Ca, Sr and Ba they display a conventional attractive well at the first-neighbour distance. They present results, though not fully quantitative, give good support to the recent analysis by Jacucci and Taylor (1981) in which one expects the interatomic potential to be repulsive at the first-neighbour distance for simple metals with a high density of conduction electrons.