Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment.

ABSTRACT: The comprehension of the nonlinear effects provided by mixed alkali effect (MAE) in oxide glasses is useful to optimize glass compositions to achieve specific properties that depend on the mobility of ions, such as the chemical durability, glass transition temperature, viscosity and ionic conductivity. Although molecular dynamics (MD) simulations have already been applied to investigate the MAE on silicates, less effort has been devoted to study such phenomenon in mixed alkali aluminosilicate glasses where alkali cations can act both as modifiers, forming non-bridging oxygens and percolation channels, and as charge compensator of the AlO₄^- units present in the network. Moreover, the ionic conductivity has not been computed yet; thus, the accuracy of the atomistic simu

SUBMITTER: Lodesani F 

PROVIDER: S-EPMC7031271 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature