Oxidation states and structural role of iron in sodium iron aluminophosphate glass: A combined study of XAFS experiments and MD simulations
Source abstract
Abstract
Vitrification has gained global recognition as one of the most mature techniques for solidification of high-level nuclear waste, and borosilicate glass has been widely used in various countries as the base material. However, iron aluminophosphate glass also found advantages in solidify waste forms containing high concentrations of Zr, Mo and rare earth elements. In this work, oxidation states of Fe and its structural role of sodium iron aluminophosphate glass have been investigated using X-ray absorption fine structure spectroscopy experiments and molecular dynamic simulations. Results show that both the Fe 2+ concentration and the average phosphorus number around Fe increase with the replacement of Na by Fe; whereas, the average oxygen number around Fe decreases. Fe 2+ ions are mainly four-coordinated, and Fe 3+ ions are mainly five-coordinated. Moreover, additional Fe content leads to the gradual replacement of Al/P–O–P linkages by Fe 2+–O–P linkages, resulting in the enhancement of the chemical durability of the glass.
Source: expertdata · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Glass properties and applications · Nuclear materials and radiation effects · Luminescence Properties of Advanced Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (69)
Show source-provided references
1. Iron phosphate glass waste forms for vitrifying Hanford AZ102 low activity waste (LAW), Part I: glass formation model10.1016/j.jnoncrysol.2016.11.019 ↗
2. MoO3 incorporation in alkaline earth aluminosilicate glasses10.1557/opl.2015.330 ↗
3. Effect of MoO3, Nd2O3, and RuO2 on the crystallization of soda–lime aluminoborosilicate glasses10.1007/s10853-014-8581-9 ↗
4. A review on immobilization of phosphate containing high level nuclear wastes within glass matrix-present status and future challenges10.1016/j.jhazmat.2012.07.039 ↗
5. Review of molten salt reactor off-gas management considerations10.1016/j.nucengdes.2021.111529 ↗
6. Dehalogenation of electrochemical processing salt simulants with ammonium phosphates and immobilization of salt cations in an iron phosphate glass waste form10.1016/j.jnucmat.2019.151949 ↗
7. Effect of Al2O3 on the structure–property relationship of sodium aluminophosphate glasses: a combined study of experiments, MD simulations, and QSPR analysis10.1111/jace.19287 ↗
8. Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations10.1016/j.jnoncrysol.2021.121330 ↗
9. Iron redox equilibrium, structure and properties of zinc iron phosphate glasses10.1016/j.jnoncrysol.2006.10.002 ↗
10. Properties of mixed Na2O and K2O iron phosphate glasses10.1016/S0022-3093(99)00641-9 ↗
11. Properties and structure of vitrified iron phosphate nuclear wasteforms10.1016/S0022-3093(99)00631-6 ↗
12. Effects of the substitution of P2O5 with B2O3 on the structure, iron valence, thermal and crystallization behavior of lithium-iron-phosphate glasses10.1016/j.jnoncrysol.2016.10.006 ↗
13. Iron valence and coordination in phosphate glasses as studied by optical spectroscopy10.1016/S0022-3093(98)00367-6 ↗
14. Properties and structure of sodium-iron phosphate glasses10.1016/S0022-3093(97)00022-7 ↗
15. Properties and structure of sodium - iron phosphate glasses10.1016/S0022-3093(97)00022-7 ↗
16. High-resolution NMR of inorganic solids. Influence of magnetic centers on magic-angle sample-spinning lineshapes in some natural aluminosilicates
17. Studies of 29 Si spin-lattice relaxation times and paramagnetic impurities in clay minerals by magic-angle spinning 29 Si-NMR and EPR10.1246/cl.1983.1293 ↗
18. The structural behavior of ferric and ferrous iron in aluminosilicate glass near meta-aluminosilicate joins10.1016/j.gca.2006.01.026 ↗
19. The structural state of iron in oxidized vs. reduced glasses at 1 atm: a57Fe Mössbauer study10.1007/BF01046829 ↗
20. Effects of the iron content and redox state on the structure of sodium borosilicate glasses: a Raman, Mössbauer and boron k-edge xanes spectroscopy study10.1111/j.1551-2916.2011.05020.x ↗
21. Wet chemical and UV–Vis spectrometric iron speciation in quenched low and intermediate level nuclear waste glasses10.1557/opl.2015.481 ↗
22. Study of phosphate glasses containing iron, sodium and chromium: 30Fe2O3–3Cr2O3–12Na2O–55P2O510.1016/j.matchemphys.2022.125740 ↗
23. The effect of Fe2O3 substitution for Al2O3 on the phase composition and structure of sodium-aluminum-iron phosphate glasses10.1016/j.jnoncrysol.2015.05.039 ↗
24. FTIR and Raman spectroscopic study of sodium aluminophosphate and sodium aluminum-iron phosphate glasses containing uranium oxides10.1016/j.jnoncrysol.2016.04.031 ↗
25. Iron oxidation state and coordination, and hydrolytic durability of sodium-aluminum iron phosphate glasses10.1016/j.pnucene.2016.09.018 ↗
26. Phase composition and structure of molybdenum-, copper-, and cesium-containing sodium aluminophosphate glassy materials for immobilization of high level wastes of nuclear reactors10.1134/S1087659614050149 ↗
27. Phosphorus and its compounds10.1038/scientificamerican10051912-219supp ↗
28. Cation effects on anion distributions in aluminophosphate glasses10.1111/j.1151-2916.2001.tb00785.x ↗
29. Oxygen and phosphorus coordination around iron in crystalline ferric ferrous pyrophosphate and iron-phosphate glasses with UO2 or Na2O10.1557/JMR.1999.0352 ↗
30. Atomic structure of sodium iron phosphate glasses10.1111/ijag.15865 ↗
31. Advances in molecular dynamics simulation of glass structures and properties calculation
32. Molecular dynamics simulations of P2O5-Fe2O3-FeO-Na2O glasses10.1016/j.jnoncrysol.2018.06.018 ↗
33. Influence of CaO on structural features of polyphosphate P2O5-Fe2O3-FeO glasses by molecular dynamics simulations10.1016/j.jnoncrysol.2020.120014 ↗
34. Nature of alumina in phosphate glass: I, properties of sodium aluminophosphate glass10.1111/j.1151-2916.1993.tb05315.x ↗
35. Structural features of 19Al2O3-19Fe2O3-62P2O5 glass from a theoretical and experimental point of view10.1016/j.jnoncrysol.2019.119499 ↗
36. Development of empirical potentials for sodium borosilicate glass systems10.1016/j.jnoncrysol.2011.05.024 ↗
37. Modeling of the structure of sodium borosilicate glasses using pair potentials10.1021/jp3038126 ↗
38. Development of boron oxide potentials for computer simulations of multicomponent oxide glasses10.1111/jace.16082 ↗
39. A new transferable interatomic potential for molecular dynamics simulations of borosilicate glasses10.1016/j.jnoncrysol.2018.04.063 ↗
40. New interaction potentials for borate glasses with mixed network formers10.1063/1.5142605 ↗
41. Structure-composition trends in multicomponent borosilicate-based glasses deduced from molecular dynamics simulations with improved B–O and P–O force fields10.1039/C7CP08593A ↗
42. Structures of vanadium-containing silicate and borosilicate glasses: vanadium potential development and MD simulations10.1016/j.jnoncrysol.2021.121223 ↗
43. Vanadium oxidation states and structural role in aluminoborosilicate glasses: an integrated experimental and molecular dynamics simulation study10.1021/acs.jpcb.1c07134 ↗
44. Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions
45. The XAFS beamline of SSRF
46. Theoretical approaches to X-ray absorption fine structure10.1103/RevModPhys.72.621 ↗
47. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
48. The medium range structure of sodium silicate glasses: a molecular dynamics simulation10.1016/j.jnoncrysol.2004.08.264 ↗
49. Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
50. Challenges in molecular dynamics simulations of multicomponent oxide glasses10.1007/978-3-319-15675-0_7 ↗
51. Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses10.1016/j.jnoncrysol.2016.09.021 ↗
52. Down-conversion luminescence and optical thermometric performance of Tb3+/Eu3+ doped phosphate glass10.1016/j.jnoncrysol.2018.01.027 ↗
53. Observations and interpretation of X-ray absorption edges in iron compounds and proteins10.1073/pnas.73.5.1384 ↗
54. Short- and medium-range structures of cerium aluminophosphate glasses: a molecular dynamics study10.1016/j.jnoncrysol.2014.07.014 ↗
55. Variation in P–O bonding in phosphate glasses - a neutron diffraction study10.1515/zna-2000-3-401 ↗
56. Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations10.1111/jace.16837 ↗
57. Structure of sodium phosphate glasses containing Al2O3 and/or Fe2O3. Part I10.1016/S0022-3093(01)00701-3 ↗
58. Raman spectra study of iron phosphate glasses with sodium sulfate10.1016/j.molstruc.2012.01.025 ↗
59. Raman and FTIR spectra of iron phosphate glasses containing cerium10.1016/j.molstruc.2011.02.049 ↗
60. Structure of phosphate and iron-phosphate glasses by DFT calculations and FTIR/Raman spectroscopy10.1016/j.jnoncrysol.2016.07.027 ↗
61. A multiplet analysis of Fe K-edge 1s → 3d pre-Edge features of iron complexes10.1021/ja964352a ↗
62. Ab initio studies of the x-ray absorption edge in copper complexes. I. Atomic Cu2+ and Cu(ii)Cl210.1103/PhysRevB.22.2767 ↗
63. Local environment of iron and uranium ions in vitrified iron phosphate glasses studied by Fe K and U LIII-edge x-ray absorptions fine structure spectroscopy10.1557/JMR.2000.0284 ↗
64. X-ray absorption near edge structure investigation of iron-sodium silicate glasses10.1016/j.jnoncrysol.2011.07.023 ↗
65. The Fe–O coordination in iron phosphate glasses by x-ray diffraction with high energy photons10.1088/0953-8984/15/36/305 ↗
66. A neutron diffraction study of the structure of iron phosphate glasses
67. Vibrational spectroscopy of cation-site interactions in phosphate glasses10.1063/1.438679 ↗
68. Raman investigation of glass structure in the Na2O-SiO2-P2O5-Al2O3 system
69. Immobilization of spent nuclear fuel in iron phosphate glass10.1016/S0022-3115(99)00020-3 ↗