Atomic structure of ZrO2-doped Li2O–SiO2-based multi-component glasses revealed by molecular dynamics–reverse Monte Carlo modeling
Source abstract
Abstract
Structural model of ZrO 2 -doped Li 2 O–SiO 2 -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 ZrO 6 octahedra and distorted LiO 4 tetrahedra, respectively. These structural features are discussed in terms of the crystallization behavior of this material.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Glass properties and applications · Nuclear materials and radiation effects · Recycling and utilization of industrial and municipal waste in materials production
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (40)
Show source-provided references
1. Current status on lithium disilicate and zirconia: a narrative review10.1186/s12903-019-0838-x ↗
2. Catalyzed Crystallization of Glass in Theory and Practice10.1021/ie50595a022 ↗
3. Glass–ceramics in dentistry: A review10.3390/ma13051049 ↗
4. Structural role of Zr4+ as a nucleating agent in a MgO–Al2O3–SiO2 glass-ceramics: A combined XAS and HRTEM approach10.1016/j.jnoncrysol.2010.05.104 ↗
5. Zr environment and nucleation role in aluminosilicate glasses10.1016/j.matchemphys.2014.12.008 ↗
6. Evidence for 6-coordinated zirconium in inactive nuclear waste glasses10.1111/j.1151-2916.1999.tb02065.x ↗
7. The formation of nanocrystalline ZrO2 nuclei in a Li2O-Al2O3-SiO2 glass – a combined XANES and TEM study10.1038/s41598-017-11228-7 ↗
8. Chairside CAD/CAM materials. Part 1:Measurement of elastic constants andmicrostructural characterization10.1016/j.dental.2016.10.009 ↗
9. Nucleation mechanisms in a SiO2-Li2O-P2O5-ZrO2 biomedical glass-ceramic: Insights on crystallisation, residual glasses and Zr4+ structural environment10.1016/j.jeurceramsoc.2021.12.009 ↗
10. The structure of alkali silicate glasses10.1016/0022-3093(92)90102-P ↗
11. Re-examination of detailed structure of alkali silicate glasses based on two types of diffraction data10.1016/0022-3093(94)90518-5 ↗
12. Short-range and medium-range order in lithium silicate glasses, Part I: Diffraction experiments and results10.1111/j.1151-2916.1996.tb08716.x ↗
13. Short-range and medium-range order in lithium silicate glasses, Part II: Simulation of the Structure by the reverse Monte Carlo method10.1111/j.1151-2916.1996.tb08717.x ↗
14. Order in Li-Silicate Glasses by Diffraction Methods10.1002/bbpc.19961000945 ↗
15. A neutron diffraction, isotopic substitution study of the structure of Li2Oá2SiO2 glass10.1016/S0022-3093(98)00554-7 ↗
16. First sharp diffraction peak in silicate glasses: Structure and scattering length dependence10.1103/PhysRevB.72.092201 ↗
17. Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study10.1016/j.jnoncrysol.2006.05.025 ↗
18. Insight into elastic properties of binary alkali silicate glasses; Prediction and interpretation through atomistic simulation techniques10.1021/cm062619r ↗
19. Waseda · 1984
20. Reverse Monte Carlo simulation: A new technique for the determination of disordered structures10.1080/08927028808080958 ↗
21. A middle energy-bandwidth X-ray monochromator for high-flux synchrotron diffraction: revisiting asymmetrically cut silicon crystals10.1107/S1600577519003473 ↗
22. Beamline for surface and interface structures at SPring-810.1142/S0218625X03004809 ↗
23. Fundamental research of hydrogen storage mechanism with high-intensity total diffractometer
24. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
25. Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study10.1016/j.jnoncrysol.2006.05.025 ↗
26. Short- and medium-range structure of amorphous zircon from molecular dynamics simulations10.1103/PhysRevB.74.214204 ↗
27. A new version of the RMC++ reverse Monte Carlo programme, aimed at investigating the structure of covalent glasses
28. Atomic and electronic structures of an extremely fragile liquid10.1038/ncomms6892 ↗
29. Relationship between diffraction peak, network topology, and amorphous-forming ability in silicon and silica10.1038/s41598-021-00965-5 ↗
30. X-ray diffraction powder pattern of metastable cubic ZrO210.1111/j.1151-2916.1971.tb12197.x ↗
31. Pauling’s rules for oxide-based minerals: A re-examination based on quantum mechanical constraints and modern applications of bond-valence theory to Earth materials10.2138/am-2021-7938 ↗
32. An approximate calculation of attachment energies for ionic crystals10.1107/S0365110X56000693 ↗
33. Mixed alkali systems: Structure and 29Si MASNMR of Li2Si2O5 and K2Si2O510.1107/S0108768198001062 ↗
34. High-pressure structural evolution of undoped tetragonal nanocrystalline zirconia10.1103/PhysRevB.62.8731 ↗
35. Structure change of monoclinic ZrO2 baddeleyite involving softenings of bulk modulus and atom vibrations10.1107/S2052520619007923 ↗
36. Crystal structure and compressibility of zircon at high pressure
37. Refinement of the structure of vlasovite Na2ZrSi4O11 and some characteristics of the composition and structure of the zirconosilicates
38. Crystal structure and ionic conductivity in Na4Zr2Si3O1210.1016/0022-4596(81)90335-2 ↗
39. The atomic arrangement in glass10.1021/ja01349a006 ↗
40. High elastic moduli of a 54Al2O3-46Ta2O5 glass fabricated via containerless processing10.1038/srep23620 ↗