On the accuracy of the liquid theory approximate methods for calculating the structure factors in liquid metals

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Abstract
The accuracy with which the liquid theory approximate methods describe the structure factors S(k) in liquid metals is investigated. The results of the Barker-Henderson (BH) and Weeks-Chandler-Anderson (WCA) perturbation theories and the Percus-Yevick (PY) and hyper-netted-chain (HNC) equations are examined. Values of S(k)=Si(k) calculated by these methods for liquid metals are compared with the available computer simulation data using the same inter-ionic potentials phi (r). Si(k) for Na and Rb calculated with the previously described reliable phi (r), are also compared with experiment. It is concluded from the comparisons that the approximations SBH(k), SWCA(k) and SHNC(k) are not very accurate in liquid metals, particularly near the melting point. SHNC(k) underestimates the heights of the S(k) peaks while SWCA(k) overestimates them. Possibilities of using the conclusions for the experimental verification of theoretical phi (r) and in thermodynamic calculations for liquid metals are discussed. An effective iterative method for the solution of the PY and HNC equations is proposed.