Atomic structure of ZrO2-doped Li2O-SiO2-based multi-component glasses revealed by molecular dynamics-reverse Monte Carlo modeling

R Toyoda and K Usui and T Hirota and K Kimura and Y Onodera and MR Cicconi and R Belli and M Brehl and J Lubauer and U Lohbauer and H Tajiri and K Ikeda and T Hayakawa and D de Ligny and S Kohara and K Hayashi, JOURNAL OF NON-CRYSTALLINE SOLIDS, 616, 122472 (2023).

DOI: 10.1016/j.jnoncrysol.2023.122472

Structural model of ZrO2-doped Li2O-SiO2-based multi-component glass, which is developed as a mother ma-terial for high-strength glass- ceramics, is constructed by the molecular dynamics-reverse Monte Carlo (MD-RMC) method based on anomalous X-ray and neutron scattering data. In particular, we have succeeded in extracting reliable local structural information around Zr from the MD-RMC model. It was found that a signif- icant fraction of edge-sharing structural units was formed around Zr-O and Li-O polyhedra, resulting in a densely packed configuration of O atoms. This configuration was manifested by a very sharp principal peak in the neutron scattering data. Our model suggested that both the Zr and Li ions are incorporated in the glass as dis-torted ZrO6 octahedra and distorted LiO4 tetrahedra, respectively. These structural features are discussed in terms of the crystallization behavior of this material.

Return to Publications page