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

Author
Tasseven, Ç.; Alcaraz, O.; Trullas, J.; Silbert, M.; Giro, A.
Type of activity
Journal article
Journal
Journal of physics: condensed matter
Date of publication
1997-01
Volume
9
Number
50
First page
11061
Last page
11075
DOI
https://doi.org/10.1088/0953-8984/9/50/011 Open in new window
Abstract
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...
Group of research
SC-SIMBIO - Complex systems. Computer simulation of materials and biological systems
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants