The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model.
The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 Å(-1) related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona, Spain.
Olga
O
Alcaraz
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona, Spain.
Joaquim
J
Trullàs
Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213, Japan.
Shuta
S
Tahara
J-PARC Center, Japan Atomic Energy Agency (JAEA), Ibaraki 319-1195, Japan.
Yukinobu
Y
Kawakita
Department of Physics, Faculty of Sciences, Kyushu University, Fukuoka 819-0395, Japan.
Shin'ichi
S
Takeda