A modified random network model for P₂O₅-Na₂O-Al₂O₃-SiO₂ glass studied by molecular dynamics simulations.

ABSTRACT: We investigated the short- and medium-range structural features of sodium aluminosilicate glasses with various P₂O₅ (0-7 mol%) content and Al/Na ratios ranging from 0.667 to 2.000 by using molecular dynamics simulations. The local environment evolution of network former cations (Si, Al, P) and the extent of clustering behavior of modifiers (Na⁺) is determined through pair distribution function (PDF), total correlation function (TDF), coordination number (CN), Q _x ⁿ distribution and oxygen speciation analysis. We show that Al-O-P and Si-O-Al linkage is preferred over other connections as compared to a random model and that Si-O-Si linkage is promoted by the P₂O₅ addition, which is related to structura

SUBMITTER: Zhao Y 

PROVIDER: S-EPMC8694886 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature