EPJ Web of Conferences
Volume 15, 2011LAM14 - XIV Liquid and Amorphous Metals Conference
|Number of page(s)||3|
|Section||Covalent and ionic liquid metals|
|Published online||18 May 2011|
Molecular dynamics of polarizable point dipole models for molten NaI. Comparison with first principles simulations
Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Campus Nord 08034 Barcelona, Spain
Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both local electric field and deformation short-range damping interactions that oppose the electrically induced dipole moments. The structure and self-diffusion results are compared with those obtained by Galamba and Costa Cabral using first principles Hellmann-Feynman molecular dynamics simulations and using classical molecular dynamics of a shell model which allows only the iodide polarization
© Owned by the authors, published by EDP Sciences, 2011
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