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

Toyoda R, Usui K, Hirota T, Kimura K, Onodera Y, Cicconi MR, Belli R, Brehl M, Lubauer J, Lohbauer U, Tajiri H, Ikeda K, Hayakawa T, de Ligny D, Kohara S, Hayashi K (2023)

Publication Type: Journal article

Publication year: 2023

Journal

Journal of Non-Crystalline Solids Elsevier

Book Volume: 616

Article Number: 122472

DOI: 10.1016/j.jnoncrysol.2023.122472

Abstract

Structural model of ZrO2-doped Li2O–SiO2-based multi-component glass, which is developed as a mother material 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 significant 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 distorted ZrO6 octahedra and distorted LiO4 tetrahedra, respectively. These structural features are discussed in terms of the crystallization behavior of this material.

Authors with CRIS profile

Maria Rita Cicconi Lehrstuhl für Glas und Keramik (WW3) Renan Belli Department of Operative Dentistry and Periodontology Martin Brehl Lehrstuhl für Glas und Keramik (WW3) Julia Lubauer Department of Operative Dentistry and Periodontology Ulrich Lohbauer Medizinische Fakultät Dominique de Ligny Professur für Werkstoffwissenschaften (Glas und Keramik)

Additional Organisation(s)

Graduiertenkolleg 2495/2 Energiekonvertierungssysteme: von Materialien zu Bauteilen (Energy Conversion Systems: From Materials to Devices)

Involved external institutions

Nagoya Institute of Technology / 名古屋工業大学 Nagoya Kōgyō Daigaku JP Japan (JP) Japan Synchrotron Radiation Research Institute (JASRI) JP Japan (JP) National Institute of Materials Science (NIMS) JP Japan (JP) The High Energy Accelerator Research Organization (KEK) JP Japan (JP) Kyoto University / 京都大学 Kyōto daigaku JP Japan (JP)

How to cite

APA:

Toyoda, R., Usui, K., Hirota, T., Kimura, K., Onodera, Y., Cicconi, M.R.,... Hayashi, K. (2023). Atomic structure of ZrO2-doped Li2O–SiO2-based multi-component glasses revealed by molecular dynamics–reverse Monte Carlo modeling. Journal of Non-Crystalline Solids, 616. https://doi.org/10.1016/j.jnoncrysol.2023.122472

MLA:

Toyoda, R., et al. "Atomic structure of ZrO2-doped Li2O–SiO2-based multi-component glasses revealed by molecular dynamics–reverse Monte Carlo modeling." Journal of Non-Crystalline Solids 616 (2023).

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