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A polarizable ion model for the structure of molten CuI

Author
Bitrián, V.; Alcaraz, O.; Trullas, J.
Type of activity
Journal article
Journal
Journal of chemical physics
Date of publication
2011-01-24
Volume
134
Number
4
First page
044501-1
Last page
044501-6
DOI
https://doi.org/10.1063/1.3525461 Open in new window
Repository
http://hdl.handle.net/2117/11531 Open in new window
URL
http://link.aip.org/link/?JCP/134/044501 Open in new window
Abstract
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten CuI at 938 K using a polarizable ion model. This model is based on a rigid ion potential to which the many body interactions due to the anions induced polarization are added. The calculated structure factor reproduces the clear sharp prepeak observed in neutron diffraction data. The corresponding partial structure factors and the related radial distribution functions calculated by mol...
Citation
Bitrian, V.; Alcaraz, O.; Trullàs, J. A polarizable ion model for the structure of molten CuI. "Journal of chemical physics", 24 Gener 2011, vol. 134, núm. 4, p. 044501-1-044501-6.
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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