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Potentials and correlation functions for the copper halide and silver iodide melts. I. Static correlations

Autor
Stafford, A.; Silbert, M.; 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
6631
Pàgina final
6641
DOI
https://doi.org/10.1088/0953-8984/2/31/016 Obrir en finestra nova
Resum
The authors have used the suitable parametrised potentials of Parrinello et al. (1983) to evaluate the pair distribution functions gij(r) of molten AgI and copper halides using the hypernetted-chain (HNC) approximation and molecular dynamics (MD) simulations. The HNC calculation compares very well with the MD results. Moreover the above results reproduce reasonably well the main trends of the available experimental structure of molten CuCl and AgI. However, both the HNC and the MD simulations al...
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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