Molecular dynamics simulation of La2O3–Na2O–SiO2 glasses. II. The clustering of La3+ cations

Abstract Clustering of high-field strength rare-earth ions in silicate glasses has been experimentally observed for a wide range of concentrations. Clustering has also been observed by molecular dynamics (MD) computer simulations over a range 1–10 mol% in soda silicate glasses. Although there have been numerous experimental studies, atomic-level details of the mechanisms that lead to clustering remain unclear. Coupling experiment with MD simulations is essential to uncovering the factors that lead to clustering. In this work, MD computer simulations are used to verify that clustering found in previous MD simulations is not an artifact of the simulation method. This work also provides clues as to the mechanism of atomic-level clustering.