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A polarizable ion model for the structure of molten CuI

Autor
Bitrián, V.; Alcaraz, O.; Trullas, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2011-01-24
Volum
134
Número
4
Pàgina inicial
044501-1
Pàgina final
044501-6
DOI
https://doi.org/10.1063/1.3525461 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/11531 Obrir en finestra nova
URL
http://link.aip.org/link/?JCP/134/044501 Obrir en finestra nova
Resum
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...
Citació
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.
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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