journal article·2025-05

Effect of ZrO2 on structural, mechanical, and durability of nuclear waste glasses: Insights from MD, DFT, and experimental studies

Ahmed Shahboub

Ceramics International· Volume 51· Issue 13
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Abstract

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OpenAlex topics: Nuclear materials and radiation effects · Recycling and utilization of industrial and municipal waste in materials production · Glass properties and applications

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References (77)

Show source-provided references
1. New insight into the residual rate of borosilicate glasses: effect of S/V and glass composition10.1111/ijag.12048 ↗
2. Initial dissolution rate of the international simple glass as a function of pH and temperature measured using microchannel flow‐through test method10.1111/ijag.12043 ↗
3. An international initiative on long-term behavior of high-level nuclear waste glass10.1016/j.mattod.2013.06.008 ↗
4. Determination of the forward dissolution rate for international simple glass in alkaline solutions10.1557/adv.2016.672 ↗
5. Resumption of nuclear glass alteration: state of the art10.1016/j.jnucmat.2014.02.022 ↗
6. Glass corrosion in the presence of iron-bearing materials and potential corrosion suppressors10.1557/opl.2015.503 ↗
7. A preliminary investigation of the ISG glass vapor hydration10.1111/ijag.12055 ↗
8. Physical and optical properties of the international simple glass10.1038/s41529-019-0069-2 ↗
9. Various effects of magnetite on international simple glass (ISG) dissolution: implications for the long-term durability of nuclear glasses10.1038/s41529-017-0001-6 ↗
10. Physico‐chemical properties of international simple glass (ISG) nuclear waste simulants: luminescence baseline study10.1111/jace.18398 ↗
11. The aquatic corrosion of international simple glass: corrosion-rate trackers and surface alteration layer evolution at varying conditions, Jordan J. Earth &
12. Structural insights for the International Simple Glass by combining X-ray absorption spectroscopic analysis and atomistic modelling10.1016/j.jnoncrysol.2017.11.013 ↗
13. Investigation of gamma radiation effects on spectroscopic, thermal, and corrosion properties of the International Simple Glass (ISG)10.1016/j.jnucmat.2022.154080 ↗
14. Influence of ZrO2 content on the chemical durability and structure of P2O5-Fe2O3-Al2O3-Na2O-ZrO2 glass ceramics10.1016/j.jnoncrysol.2022.121446 ↗
15. Properties of selected zirconia containing silicate glasses
16. Soda lime zirconia silicate glasses as prospective hosts for zirconia-containing radioactive wastes10.1016/j.jnoncrysol.2005.01.064 ↗
17. Properties of selected zirconia containing silicate glasses II
18. Structural role of ZrO₂ and its impact on properties of boroaluminosilicate nuclear waste glasses10.1038/s41529-018-0041-6 ↗
19. Durability of GFRP bars: a critical review of the literature10.1002/pse.205 ↗
20. The role of ZrO₂ as glass-network former on radiation transmission properties of aluminoborosilicate (ABS) glasses: a glass type for nuclear waste immobilization10.1016/j.ceramint.2023.09.252 ↗
21. The structural role of Zr within alkali borosilicate glasses for nuclear waste immobilisation10.1016/j.jnoncrysol.2011.01.005 ↗
22. An enhanced resolution of the structural environment of zirconium in borosilicate glasses10.1016/j.jnoncrysol.2013.09.013 ↗
23. Evidence for 6‐coordinated zirconium in inactive nuclear waste glasses10.1111/j.1151-2916.1999.tb02065.x ↗
24. Structural evolution of high zirconia aluminosilicate glasses10.1016/j.jnoncrysol.2020.120050 ↗
25. X-ray absorption studies of the local environment of Zr in high-zirconia borosilicate glasses10.1016/S0022-3093(99)00517-7 ↗
26. Influence of zirconium on the structure of pristine and leached soda-lime borosilicate glasses: towards a quantitative approach by 1⁷O MQMAS NMR10.1016/j.jnoncrysol.2008.03.046 ↗
27. Composition–structure relationships in simplified nuclear waste glasses: 2. The effect of ZrO2 additions10.1111/j.1551-2916.2010.04036.x ↗
28. Du · 2015 · 157
29. Molecular dynamics simulation and luminescence properties of Eu³⁺ doped molybdenum gadolinium borate glasses for red emission10.1016/j.jallcom.2019.151914 ↗
30. Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations10.1111/jace.16837 ↗
31. Effect of pressure quenching on the structures and properties of borosilicate glasses: insights from molecular dynamics simulations
32. Effect of B/Si molar ratio on the structure and properties of borosilicate bioactive glasses assessed using molecular dynamics simulations
33. Molecular dynamics (MD) simulations of bioactive glasses and glass‐ceramics10.1002/9781119724193.ch16 ↗
34. Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses10.1007/s10853-017-0836-9 ↗
35. Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions10.1038/s41529-017-0025-y ↗
36. The structural properties of cations in nuclear glasses10.1016/j.mspro.2014.10.005 ↗
37. Evidence for symmetric cationic sites in zirconium-bearing oxide glasses10.1103/PhysRevB.73.214207 ↗
38. Adsorption of volatile organic and iodine compounds over silver-exchanged mordenites: a comparative periodic DFT study for several silver loadings10.1016/j.apsusc.2019.03.282 ↗
39. Composition–structure relationships in simplified nuclear waste glasses: 2. The effect of ZrO₂ additions10.1111/j.1551-2916.2010.04036.x ↗
40. Sholl · 2022
41. Vibrational properties of sodosilicate glasses from first-principles calculations10.1103/PhysRevB.99.054209 ↗
42. Contribution of first‐principles calculations to multinuclear NMR analysis of borosilicate glasses10.1002/mrc.2673 ↗
43. Combined DFT/FTIR structural studies of monodispersed PVP/Gold and silver nanoparticles10.1016/j.jallcom.2015.05.262 ↗
44. Hydrogen–sodium interdiffusion in borosilicate glasses investigated from first principles10.1016/j.jnoncrysol.2006.04.023 ↗
45. First‐principles study of hydrolysis reaction barriers in a sodium borosilicate glass10.1111/ijag.12052 ↗
46. Atomic insights into the events governing the borosilicate glass–water interface10.1021/acs.jpcc.1c00388 ↗
47. C1285-14, standard test methods for determining chemical durability of nuclear
48. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses10.1111/jace.16082 ↗
49. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
50. Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses10.1016/j.jnoncrysol.2016.09.021 ↗
51. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
52. Structural origin of the thermal and diffusion behaviors of lithium aluminosilicate crystal polymorphs and glasses10.1111/jace.14292 ↗
53. Performance of the Vienna ab initio simulation package (VASP) in chemical applications10.1016/S0166-1280(02)00733-9 ↗
54. Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements10.1088/0953-8984/6/40/015 ↗
55. Improved tetrahedron method for Brillouin-zone integrations10.1103/PhysRevB.49.16223 ↗
56. Ab initio molecular dynamics simulation of Na-doped aluminosilicate glasses and glass-water interaction10.1063/1.5092617 ↗
57. Reaction mechanisms in hydrated magnesium silicate glass investigated by Ab-Initio methods and Metadynamics10.1016/j.commatsci.2023.112632 ↗
58. Atoms in molecules10.1021/ar00109a003 ↗
59. Band bending driven evolution of the bound electron states at the interface between a three-dimensional topological insulator and a three-dimensional normal insulator10.1103/PhysRevB.91.075307 ↗
60. Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations10.1111/jace.16655 ↗
61. Molecular dynamics study of zirconia containing glasses
62. Crystal structure of hexagonal trinepheline; a new synthetic NaAlSiO₄ modification10.2138/am-1998-5-623 ↗
63. Investigating the structure–diffusion–bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations10.1016/j.jnoncrysol.2015.03.015 ↗
64. Effect of strontium substitution on the structure of 45S5 bioglasses10.1021/cm102889q ↗
65. Differential anomalous wide-angle X-ray scattering and X-ray absorption experiments to investigate the formation of glass ceramics in the CaO–SiO₂–ZrO₂ system10.1107/S0021889899010675 ↗
66. ZrO₂ addition in soda-lime aluminoborosilicate glasses containing rare earths: impact on the network structure10.1016/j.jallcom.2017.04.182 ↗
67. First investigations of the influence of IVB elements (Ti, Zr, and Hf) on the chemical durability of soda-lime borosilicate glasses10.1016/j.jnoncrysol.2010.07.065 ↗
68. Boron speciation in soda‐lime borosilicate glasses containing zirconium10.1111/j.1551-2916.2010.03771.x ↗
69. Competition for charge compensation in borosilicate glasses: wide-angle x-ray scattering and molecular dynamics calculations10.1103/PhysRevB.61.14495 ↗
70. NMR study of a rare-earth aluminoborosilicate glass with varying CaO-to-Na₂O ratio10.1007/s00723-007-0041-0 ↗
71. Effect of compositional variations on charge compensation of AlO₄ and BO₄ entities and on crystallization tendency of a rare-earth-rich aluminoborosilicate glass10.1016/j.materresbull.2009.05.009 ↗
72. Ca and Na environments in Na₂O–CaO–Al₂O₃–SiO₂ glasses: influence of cation mixing and cation-network interactions10.1016/j.chemgeo.2004.08.049 ↗
73. The effect of network-modifying cations on the structure and disorder in peralkaline Ca–Na aluminosilicate glasses: O-17 3QMAS NMR study10.1016/j.chemgeo.2008.07.019 ↗
74. Densification and plastic deformation under microindentation in silicate glasses and the relation to hardness and crack resistance10.1016/j.jnoncrysol.2012.12.047 ↗
75. A new low‐brittleness glass in the soda‐lime‐silica glass family10.1111/j.1151-2916.1998.tb02649.x ↗
76. Effect of ZrO₂ on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations10.1016/j.jnoncrysol.2018.04.013 ↗
77. Structural, thermal and mechanical properties of barium alumino-borosilicate glasses10.1007/s00339-024-08059-5 ↗