Molecular Dynamics Simulation of La2O3-Na2O-SiO2 Glasses. III. The driving forces of clustering

November 4, 2002

Journal Article

Molecular Dynamics Simulation of La2O3-Na2O-SiO2 Glasses. III. The driving forces of clustering

Abstract

Molecular dynamics simulations have been carried out to determine the mean force and the potential of mean force of two La ions in a soda silicate glass. The reaction coordinate starts from a well separated state where the network accommodates the high-field strength cations and then brings them together to form an La-O-La linkage that can lead to the formation of free O anions. It is found that the network structure favors forming clusters, at least for dimer states. Furthermore, similar calculations for a pair of Na ions in pure silica reveals that the local molecular environments of La and Na ions are quite distinct.

Revised: November 10, 2005 | Published: November 4, 2002

Citation

Corrales L.R., and B. Park. 2002. Molecular Dynamics Simulation of La2O3-Na2O-SiO2 Glasses. III. The driving forces of clustering. Journal of Non-crystalline Solids 311, no. 2:118-129. PNNL-SA-35161.