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Space-dependent self-diffusion processes in molten copper halides: a molecular dynamics study

Autor
Alcaraz, O.; Trullas, J.
Tipus d'activitat
Article en revista
Revista
Journal of chemical physics
Data de publicació
2001
Volum
115
Número
15
Pàgina inicial
7071
Pàgina final
7075
DOI
https://doi.org/10.1063/1.1401827 Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/24489 Obrir en finestra nova
Resum
This work is concerned with single ion dynamics in molten copper halides (CuI and CuCl) which exhibit fast ionic conduction before melting. The self-dynamic structure factor of the two ionic species in each melt have been calculated by molecular dynamics simulations and the corresponding effective wavelength-dependent self-diffusion coefficients have been studied. The results have been compared with those obtained for molten alkali halides (KCl and RbCl).
Citació
Alcaraz, O.; Trullas, J. Space-dependent self-diffusion processes in molten copper halides: a molecular dynamics study. "Journal of chemical physics", 2001, vol. 115, núm. 15, p. 7071-7075.
Paraules clau
Molecular Dynamics Copper Self Diffusion Ionic Conduction
Grup de recerca
FIPACOM - First-principles approaches to condensed matter physics: quantum effects and complexity

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