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

被引：4

作者：

Toyoda, R. ^{[1
]}

Usui, K. ^{[1
]}

Hirota, T. ^{[1
]}

Kimura, K. ^{[1
,2
,6
]}

Onodera, Y. ^{[3
]}

Cicconi, M. R. ^{[4
]}

Belli, R. ^{[5
]}

Brehl, M. ^{[4
]}

Lubauer, J. ^{[5
]}

Lohbauer, U. ^{[5
]}

Tajiri, H. ^{[6
]}

Ikeda, K. ^{[7
,9
]}

Hayakawa, T. ^{[8
]}

de Ligny, D. ^{[4
]}

Kohara, S. ^{[2
]}

Hayashi, K. ^{[1
,6
]}

机构：

[1] Nagoya Inst Technol, Dept Phys Sci & Engn, Gokisocho,Showa Ku, Nagoya 4668555, Japan

[2] Natl Inst Mat Sci, Res Ctr Adv Measurement & Characterizat, 1-2-1 Sengen, Tsukuba, Ibaraki 3050047, Japan

[3] Kyoto Univ, Inst Integrated Radiat & Nucl Sci, 2-1010 Asashiro nishi,Kumatori cho, Sennan, Osaka 5900494, Japan

[4] Friedrich Alexander Univ Erlangen Nurnberg FAU, Inst Glas & Keram, Dept Werkstoffwissensch, Martenstr 5, D-91058 Erlangen, Germany

[5] Friedrich Alexander Univ Erlangen Nurnberg FAU, Zahnklin Zahnerhaltung & Parodontol 1, Forschungslabor Dent Biomaterialien, Glueckstr 11, D-91054 Erlangen, Germany

[6] Japan Synchrotron Radiat Res Inst JASRI, Sayo, Hyogo 6795198, Japan

[7] High Energy Accelerator Res Org KEK, Inst Mat Struct Sci, Tokai, Ibaraki 3191106, Japan

[8] Nagoya Inst Technol, Dept Life Sci & Appl Chem, Gokisocho,Showa Ku, Nagoya 4668555, Japan

[9] Comprehens Res Org Sci & Soc CROSS, Neutron Ind Applicat Promot Ctr, Tokai, Ibaraki 3191106, Japan

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2023年 / 616卷

关键词：

Glass-ceramics; Anomalous X-ray scatteirng; Neutron scattering; Molecular dynamics simulation; Reverse Monte Carlo; ALKALI SILICATE-GLASSES; MEDIUM-RANGE ORDER; CRYSTAL-STRUCTURE; DIFFRACTION; SIMULATION; CRYSTALLIZATION; ZIRCONIUM;

D O I：

10.1016/j.jnoncrysol.2023.122472

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

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.

引用

页数：7

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