Structure and Effective Pair Potentials of Molten CuBr Estimated from the Anomalous X-ray Scattering Measurements

概要

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The anomalous x-ray scattering (AXS) measurements for molten CuBr have been made using the energies close to the Cu K(8.980 keV) and Br K (13.470 keV) absorption edges for estimating three partial structural functions, Cu-Cu, Br-Br and Cu-Br pairs by combining with the intensity data obtained at the energy of 17.0 keV, which is far from both edges. The data processing for obtaining three partials includes the help of the reverse Monte Carlo (RMC) simulation technique. The resultant structure factor of a_<CuCu>(Q) for cation-cation pairs was found to be rather structureless and the closest Cu-Cu distance in molten CuBr was significantly smaller than that of a_<BrBr>(Q) for anion-anion pairs, suggesting the like-ion penetration into the first unlike-ion coordination shell, similar to the molten CuCl case. The effective pair potentials of molten CuBr were also estimated from these experimental partial structural data by applying the modified hypernetted-chain (MHNC) equation coupled with a "predictor-corrector method" originally proposed by Reatto et al. in 1986 for a single component liquid system. It may be worth mentioning that the resultant pair potential for Cu-Cu pairs shows remarkable shielding for the Coulomb repulsion in its nearest neighbor region.anomalous X-ray scatteringpartial structure factoreffective pair potentialmolten CuBrreverse Monte Carlo simulationmodified hypernetted-chain equation
東北大学の論文
1997-03-25