Structural Insight into Transition Metal Oxide Containing Glasses by Molecular Dynamic Simulations

摘要: In the last years, glass research focused particular attention on transition metal oxide containing systems for semi-conductive applications, instance glasses solid-state devices and secondary batteries. matrices, ions show multiple oxidation states that lead to peculiar structures highly complex systems, which produce interesting optical, electrical magnetic properties. Computational methods have been largely employed as complementary tool experimental techniques, in order improve knowledge materials their performances. this work, Molecular Dynamic (MD) simulations performed a series of alkali vanado-phosphate gain deep comprehension structure. The short medium range \(\mathrm{V}^{4+}\) \(\mathrm{V}^{5+}\) sites terms coordination, pair distribution function, V–O–V linkages, bridging non-bridging oxygen distributions were calculated discussed. Finally, comparison between MD results shows very good agreement allowing validation computational model highlights correlations structure conduction mechanism these glasses. This allows enriching know-how result still ambiguous until now.