The structure of molten NaCl from a simulation model which allows for the polarization of both ions
- 14 January 1976
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 9 (1) , L5-L9
- https://doi.org/10.1088/0022-3719/9/1/002
Abstract
Two-ion-polarizable shell-model interionic potentials for NaCl are derived from solid-state data including ionic radii. Radial distribution functions for the melt are obtained from these potentials by a molecular dynamics simulation and the results are compared with recently reported measurements. Significant improvements over previous calculations based on rigid-ion potentials are found.Keywords
This publication has 8 references indexed in Scilit:
- The structure of molten sodium chlorideJournal of Physics C: Solid State Physics, 1975
- Simulation of molten NaI including polarization effectsJournal of Physics C: Solid State Physics, 1975
- Thermodynamic properties and self-diffusion of molten sodium chloride. A molecular dynamics studyJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1975
- Application of the molecular dynamics method to a liquid system with long range forces (Molten NaCl)Molecular Physics, 1974
- van der Waals potentials and crystal energies of ionic compoundsThe Journal of Chemical Physics, 1974
- Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—IIJournal of Physics and Chemistry of Solids, 1964
- Electronic Polarizabilities of Ions in CrystalsPhysical Review B, 1953
- Dispersion and Polarizability and the van der Waals Potential in the Alkali HalidesThe Journal of Chemical Physics, 1933