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A polarizable ion model for the structure of molten CuI
Bitrian Varea, Vicente; Alcaraz Sendra, Olga; Trullàs Simó, Joaquim
Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
The results are reported of the molecular dynamics simulations of the coherent static structure factor of molten CuI at 938 K using a polarizable ion model. This model is based on a rigid ion potential to which the many body interactions due to the anions induced polarization are added. The calculated structure factor reproduces the clear sharp prepeak observed in neutron diffraction data. The corresponding partial structure factors and the related radial distribution functions calculated by molecular dynamics are compared with those found in the literature derived from a combination of neutron and x-ray diffraction data with the aid of the reverse Monte Carlo simulation technique, as well as those calculated by ab initio MD simulations.
Àrees temàtiques de la UPC::Física
Molecular dynamics -- Simulation methods
Monte Carlo method
Dinàmica molecular -- Simulació per ordinador
Monte Carlo, Mètode de
Attribution-NonCommercial-NoDerivs 3.0 Spain

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