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Integral equation calculations and computer simulations of the static structure and ionic transport in molten thallium halides

Autor
Tasseven, Ç.; Alcaraz, O.; Trullas, J.; Silbert, M.; Giro, A.
Tipus d'activitat
Article en revista
Revista
Journal of physics: condensed matter
Data de publicació
1997-01
Volum
9
Número
50
Pàgina inicial
11061
Pàgina final
11075
DOI
https://doi.org/10.1088/0953-8984/9/50/011 Obrir en finestra nova
Resum
We present the first calculations and computer simulations of the static structure and ionic transport properties of molten thallium halides near melting. The calculations have been carried out using the hypernetted-chain theory of liquids (HNC), and for the simulations we have used molecular dynamics (MD). The potentials used for the calculations have the same functional form as the semiempirical potential originally proposed by Vashishta and Rahman (Vashishta P and Rahman A 1978 Phys. Rev. Let...
Grup de recerca
FIPACOM - First-principles approaches to condensed matter physics: quantum effects and complexity
SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics

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