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

Author
Alcaraz, O.; Trullas, J.; Tahara, S.; Kawakita, Y.; Takeda, S.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2016-09-07
Volume
145
Number
9
DOI
https://doi.org/10.1063/1.4962181 Open in new window
Repository
http://hdl.handle.net/2117/100112 Open in new window
URL
http://scitation.aip.org/content/aip/journal/jcp/145/9/10.1063/1.4962181 Open in new window
Abstract
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 canno...
Citation
Alcaraz, O., Trullas, J., Tahara, S., Kawakita, Y., Takeda, S. 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 of chemical physics", 7 Setembre 2016, vol. 145, núm. 9.
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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