Anomalous Cation–Cation Interactions in Molten CuI:Ab initioMolecular-Dynamics Simulations

A polarizable ion model for the structure of molten CuI

“…5, which leads to the polarization catastrophe in MD simulations of molten CuI. Furthermore, we have also shown that the main trends of the corresponding partial structure factors and the related radial distribution functions agree with those derived from a combination of neutron and x-ray diffraction data with the aid of the reverse Monte Carlo simulation technique by Takeda et al 26 and Kawakita et al, 18 as well as those calculated from ab initio MD simulations by Shimojo et al 38 We are now working on MD simulations of molten CuBr and CuCl using polarizable ion models. We expect to publish a larger paper than the present one to report the results for the structure and ionic transport properties of molten copper halides.…”

“…These functions were also published by Kawakita et al 18 The functions S ab (k) and g ab (r) were also estimated with the RMC from anomalous x-ray scattering by Waseda et al 36 at 940 K, and the short-range part of g ab (r) was also measured using x-ray absorption spectroscopy by Trapananti et al 37 at 903 K. Furthermore, Shimojo et al 38 carried out ab initio MD simulations of molten CuI at 900 K and calculated S(k), S ab (k), and g ab (r). Comparison between all these results is made in the paper of Drewitt et al 24 [with F(k) and A ab (k) in place of S(k) and S ab (k), respectively].…”

“…The S ab (k) and g ab (r) calculated from PIM simulations are shown in Figs. 2 and 3, respectively, where they are compared with those given by Kawakita et al 18 from a combination of neutron and x-ray diffraction data with the aid of RMC, as well as those obtained from ab initio MD simulations by Shimojo et al 38 For the sake of clarity, in these figures we have not plotted, but commented, the corresponding RIM results, except in the Cu-Cu correlations case where the differences are more significant. The PIM, RMC, and ab initio S II (k) differ only in the height of the main peak at around k M ≈ 1.75 Å −1 , the same position of the intermediate small peak in S(k), with that for PIM higher than that from ab initio MD and that from RMC in between.…”

Ionic Conductivities of Molten CuI and AgI-CuI Mixtures

“…For example, a relative strong covalency for Ag-I and Cu-I pairs has been found in molten AgI and CuI by ab-initio calculations. Furthermore, weak covalencies of cation-cation pairs have also been reported [14,15], and finally the resulting first correlation lengths of cationcation and cation-I correlations are different for molten AgI and CuI [16]. Moreover, it has been reported that the electric field generated from the dipole-moment of anions affects the liquid structure and cationic diffusion in molten Ag and Cu halides [12,13,[17][18][19].…”

Ab initio Studies on Liquids and Neutron Experiments

“…The circles show the results of neutron scattering measurements [6,7]. [16]. The circles show the results of neutron scattering measurements [13].…”