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Structure and dynamics of molten AgCl: the inclusion of induced polarization

Autor
Trullas, J.; Alcaraz, O.; Gonzalez, L.; Silbert, M.
Tipus d'activitat
Article en revista
Revista
Journal of physical chemistry B
Data de publicació
2003
Volum
107
Número
1
Pàgina inicial
282
Pàgina final
290
DOI
https://doi.org/10.1021/jp026118e Obrir en finestra nova
Repositori
http://hdl.handle.net/2117/10273 Obrir en finestra nova
URL
http://pubs.acs.org/doi/abs/10.1021/jp026118e Obrir en finestra nova
Resum
Three sets of molecular dynamics simulations have been carried out to study the static structure and transport properties of molten AgCl at 1073 K. The first uses the Vashishta-Rahman rigid-ion potential (R-VR). The other two are polarizable ion potentials, which consist of the Vashishta-Rahman (P-VR) or the Born-Mayer (P-BM) rigid-ion potentials to which the anion-induced dipole polarization contributions are added. Both polarized model potentials reproduce well the main features of the structu...
Citació
Trullàs, J. [et al.]. Structure and dynamics of molten AgCl: the inclusion of induced polarization. "Journal of physical chemistry B", 2003, vol. 107, núm. 1, p. 282-290.
Paraules clau
Molecular dynamics--Simulation methods
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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