RMC-8(+1) Conference, Budapest

Reverse Monte Carlo modeling of ZrO2-doped Li2O–SiO2-based multi-component glasses using anomalous X-ray and neutron scattering data

21 Sept 2023, 14:40

30m

room 103 (Central European University, CEU Nador 15 Campus (Budapest, Hungary))

Th3

Speaker

Koji Kimura (Nagoya Institute of Technology, National Institute for Materials Science, Japan Synchrotron Radiation Research Institute)

Description

Molecular dynamics–reverse Monte Carlo (MD–RMC) method was applied to ZrO${}_2$-doped Li${}_2$O–SiO${}_2$-based multi-component glass, a mother material for high-strength glass ceramics, using anomalous X-ray and neutron scattering data in order to construct a structural model of this glass. Since anomalous X-ray scattering data provide local structural information around Zr, reliable structural model around Zr (~5 at%) was succeessfully obtained by the MD–RMC method.
We found that a significant fraction of edge-sharing structures 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 indicates that the Zr and Li ions are incorporated in the glass as distorted ZrO${}_6$ octahedra and distorted LiO${}_4$ tetrahedra, respectively. These structural features are discussed in terms of the crystallization behavior of this material.