The structure of molten CuCl: Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

Journal Article · Wed Sep 07 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4962181· OSTI ID:22678887

Alcaraz, Olga; Trullàs, Joaquim ^[1]; Tahara, Shuta ^[2]; Kawakita, Yukinobu ^[3]; Takeda, Shin’ichi ^[4]

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1. Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord UPC B4-B5, 08034 Barcelona (Spain)
2. Department of Physics and Earth Sciences, Faculty of Science, University of the Ryukyus, Okinawa 903-0213 (Japan)
3. J-PARC Center, Japan Atomic Energy Agency (JAEA), Ibaraki 319-1195 (Japan)
4. Department of Physics, Faculty of Sciences, Kyushu University, Fukuoka 819-0395 (Japan)

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{sup −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.

• OSTI ID: 22678887
• Journal Information: Journal of Chemical Physics, Vol. 145, Issue 9; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COPPER CHLORIDES
IONS
MOLECULAR DYNAMICS METHOD
MONTE CARLO METHOD
SIMULATION
STRUCTURE FACTORS
X-RAY DIFFRACTION