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Potentials and correlation functions for the copper halide and silver iodide melts. II. Time correlation functions and ionic transport properties

Autor
Trullas, J.; Giro, A.
Tipus d'activitat
Article en revista
Revista
Journal of physics: condensed matter
Data de publicació
1990-08-06
Volum
2
Número
31
Pàgina inicial
6643
Pàgina final
6650
DOI
https://doi.org/10.1088/0953-8984/2/31/017 Obrir en finestra nova
Resum
For pt.I see ibid., vol.2, p.6631 (1990). The time correlation functions and transport properties of molten AgI and copper halides have been calculated in molecular dynamics simulations based on the model potentials originally devised by Parrinello et al. (1983) to study fast ion conduction in AgI and CuI. The results for the self-diffusion coefficients and specific ion conductivities strongly suggest that the 'superionic' behaviour characterising these systems before they melt still persists in...
Grup de recerca
SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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