Ionic dynamics in the glass-forming liquid Ca0.4K0.6(NO3)1.4: A molecular dynamics study with a polarizable model

Mauro C. C. Ribeiro
Phys. Rev. B 63, 094205 – Published 12 February 2001
PDFExport Citation

Abstract

The microscopic dynamics of the fragile glass-forming liquid Ca0.4K0.6(NO3)1.4 is investigated by molecular dynamics simulation with a polarizable model. Polarization effects are included within a fluctuating partial charges approach for the nitrate ion. Single-particle time-correlation functions are compared with the ones obtained by the nonpolarizable model counterpart. It is argued that the increased ionic mobility due to polarization effects corrects the stiff dynamics of the nonpolarizable model. Among the collective functions that have been calculated with the polarizable model, special attention is paid to the density fluctuations in wave vectors around the first sharp diffraction peak of the static structure factor. In line with recent neutron-scattering experiments, an intermediate-range-order dynamics has been observed in the simulated system.

  • Received 22 June 2000

DOI:https://doi.org/10.1103/PhysRevB.63.094205

©2001 American Physical Society

Authors & Affiliations

Mauro C. C. Ribeiro

  • Laboratório de Espectroscopia Molecular, Instituto de Química, Universidade de São Paulo, Caixa Postale 26077, CEP 05513-970, São Paulo, SP, Brazil

References (Subscription Required)

Click to Expand
Issue

Vol. 63, Iss. 9 — 1 March 2001

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×