November 5, 2002
Journal Article

Molecular Dynamics Simulation of La2O3-Na2O-SiO2 Glasses. II. The Clustering of La3+ Cations

Abstract

Clustering of high-field strength rare-earth (RE) ions in silicate glasses is known to occur regardless of their concentration. This has also been recently observed by molecular dynamics computer simulations. Although there have been numerous experimental studies, atomic-level structural details of the mechanisms that lead to clustering remain unclear. In this work molecular dynamics computer simulations are used to verify that clustering is not an artifact of the simulation method and to provide clues as to the mechanism of atomic-level clustering.

Revised: November 10, 2005 | Published: November 5, 2002

Citation

Park B., and L.R. Corrales. 2002. Molecular Dynamics Simulation of La2O3-Na2O-SiO2 Glasses. II. The Clustering of La3+ Cations. Journal of Non-crystalline Solids 311, no. 2:107-117. PNNL-SA-35051.