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Charge ordering and size effects in sodium chloride and copper chloride melts. A computer simulation study

✍ Scribed by J. Trullàs; A. Giró; J.A. Padró; M. Silbert


Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
907 KB
Volume
171
Category
Article
ISSN
0378-4371

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✦ Synopsis


The molecular dynamics studies presented m this work are concerned w~th two systems, molten NaCI and CuCI. in the former the iomc radd raUo is 0 74 whde in the latter it is 0 36, which allows the study of the effects due to size difference. Studies of the effects due to charge ordering have also been carried out by considering incomplete ionization and the complete removal of the Coulomb interaction. Both the statics-pair distribution functions g~a(r)-and time correlations-the normalized velocity autocorrelation functions C,,(t)have been studied.

The results for the NaC! system show clearly that both g~(r) and C~(t) are strongly affected by charge ordering. The results point to a smooth transition from a simple molten salt to an atomic liquid binary mixture as the charge is withdrawn from the system The values of the coefficients of self-diffusion D. increase approximately threefold as the magnitude of the charge changes from I/I --1 to Izl --0

The picture which emerges m the case of the CuCI system is very different, gc~cl(r) and C,i(t) are rather insensitive to the Coulomb interact,,on Depr,,ved of charge ordering the values of D,, actually decrease. The more closely packed structure of the neutral CuCI system hinders the mobihty of the parucles.


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