Long-term alteration mechanisms in water for SON68 radioactive borosilicate glass

Advocat, T.; Jollivet, Patrick; Crovisier, J. L.; Nero, Mirella Del

doi:10.1016/s0022-3115(01)00621-3

Cited by 87 publications

(74 citation statements)

References 7 publications

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“…The time step was fixed to 1 fs during the whole glass preparation. Initially the atoms were randomly distributed in a cubic box adjusted to have an initial density equal to 2.123 g/cm 3 . This density was chosen to be slightly larger than the final one.…”

Section: S161mentioning

confidence: 99%

“…the extent of chemical disorder and its influence on the geometrical disorder. [6 -9] Indeed binary borosilicate glasses contains only four-coordinated silicon [4] Si (SiO 4 ) and threecoordinated boron [3] B (BO 3 ) as framework unit. In contradiction with earlier models for such glasses predicting high phase separation, 11 B MQMAS NMR [9] and particularly 17 O MQMAS NMR [6] data showed that the mixing between SiO 2 and B 2 O 3 is prominent.…”

Section: Introductionmentioning

confidence: 99%

“…In contradiction with earlier models for such glasses predicting high phase separation, 11 B MQMAS NMR [9] and particularly 17 O MQMAS NMR [6] data showed that the mixing between SiO 2 and B 2 O 3 is prominent. Even for glasses with Si/B ratios very different from unity, a large amount of [4] Si-O- [3] B linkages is observed by 17 O NMR elucidating the extent of the chemical disorder. However more subtle structural features such as the bond angle distribution are much more difficult to extract from NMR data.…”

Section: Introductionmentioning

confidence: 99%

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Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses

et al. 2010

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Boron-11 and silicon-29 NMR spectra of xSiO(2)-(1-x)B(2)O(3) glasses (x=0.40, 0.80 and 0.83) have been calculated using a combination of molecular dynamics (MD) simulations with density functional theory (DFT) calculations of NMR parameters. Structure models of 200 atoms have been generated using classical force fields and subsequently relaxed at the PBE-GGAlevel of DFT theory. The gauge including projector augmented wave (GIPAW) method is then employed for computing the shielding and electric field gradient tensors for each silicon and boron atom. Silicon-29 MAS and boron-11 MQMAS NMR spectra of two glasses (x=0.40 and 0.80) have been acquired and theoretical spectra are found to well agree with the experimental data. For boron-11, the NMR parameter distributions have been analysed using a Kernel density estimation (KDE) approach which is shown to highlight its main features. Accordingly, a new analytical model that incorporates the observed correlations between the NMR parameters is introduced. It significantly improves the fit of the (11)B MQMAS spectra and yields, therefore, more reliable NMR parameter distributions. A new analytical model for a quantitative description of the dependence of the silicon-29 and boron-11 isotropic chemical shift upon the bond angles is proposed, which incorporates possibly the effect of SiO(2)-B(2)O(3) intermixing. Combining all the above procedures, we show how distributions of Si-O-T and B-O-T (T=Si, B) bond angles can be estimated from the distribution of isotropic chemical shift of silicon-29 and boron-11, respectively.

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Section: S161mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses

et al. 2010

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“…(after Frugier et al 2008). Experimental studies of mineral dissolution kinetics (e.g., Hamilton et al 2001;Hellmann and Tisserand 2006;Yang and Steefel 2008;Pierce et al 2010) and of the related process of glass degradation (e.g., Strachan and Croak 2000;Advocet et al 2001;Wolf-Boenisch et al 2004;Pierce et al 2006;Cailleteau et al 2008) have provided data to show that there is a complex coupled feedback process that changes glass degradation from simple far-from equilibrium dissolution kinetics at the start to slower degradation controlled in part by diffusion processes in gel and secondary phase layer(s) in which the reaction solution has a modified composition near the surface (i.e., the reactive interface) of fresh glass (see Grambow 2006;Van Iseghem et al 2007). In these cases the compositional gradients of the solution need to be taken into account and evaluated on a smaller scale than the bulk solution (Li et al 2008) and the appropriate approach to developing models of this coupled reaction and transport system is in general a reactive transport methodology (e.g., Steefel et al 2005).…”

Section: Current Understanding and Gap Identificationmentioning

confidence: 99%

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC) : FY10 development and integration.

Criscenti¹,

Sassani²,

Argüello³

et al. 2011

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This report describes the progress in fiscal year 2010 in developing the Waste Integrated Performance and Safety Codes (IPSC) in support of the U.S. Department of Energy (DOE) Office of Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign. The goal of the Waste IPSC is to develop an integrated suite of computational modeling and simulation capabilities to quantitatively assess the long-term performance of waste forms in the engineered and geologic environments of a radioactive waste storage or disposal system. The Waste IPSC will provide this simulation capability (1) for a range of disposal concepts, waste form types, engineered repository designs, and geologic settings, (2) for a range of time scales and distances, (3) with appropriate consideration of the inherent uncertainties, and (4) in accordance with robust verification, validation, and software quality requirements.Waste IPSC activities in fiscal year 2010 focused on specifying a challenge problem to demonstrate proof of concept, developing a verification and validation plan, and performing an initial gap analyses to identify candidate codes and tools to support the development and integration of the Waste IPSC. The current Waste IPSC strategy is to acquire and integrate the necessary Waste IPSC capabilities wherever feasible, and develop only those capabilities that cannot be acquired or suitably integrated, verified, or validated. This year-end progress report documents the FY10 status of acquisition, development, and integration of thermal-hydrologicchemical-mechanical (THCM) code capabilities, frameworks, and enabling tools and infrastructure.iv ACKNOWLEDGEMENTS

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“…The Pamela SAN60 glass had the reprise of alteration after 2 years of immersion [6,7]. It was found that the high aluminum content in the glass was the main reason to cause the reprise of alteration [8].…”

Section: Introductionmentioning

confidence: 99%

Alteration Development of the Simulated HLW Glass at High Temperature in Beishan Underground Water

Zhang

Gan

Wang

et al. 2012

International Journal of Corrosion

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The simulated HLW glass was found to be altered in Beishan underground water at high temperature in two different stages starting with slow leaching of the immobilized elements for a period followed by a sharp degradation of the glass matrix. Immersed at 150• C in Beishan underground water with glass-surface-area-to-solution-volume ratio of 6000 m −1 , the glass was alterated rapidly with the sharp release of B, Na, Li, Cs, and Mo from the cold HLW glass after a stable period of 180 days. The glass was degraded up to 73.6% for the immersion period of 730 days resulting in the release of Mo and Cs up to 73.6% and 2.7% from the glass, respectively. With the alteration underway, new minerals were identified to be zeolite P, mordenite, nontronite, dickite, okonite, quartz, saponite, and tincalconite. However, at low temperature of 90• C, the glass was very stable with limited leaching of Na, B, and Li.

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Long-term alteration mechanisms in water for SON68 radioactive borosilicate glass

Cited by 87 publications

References 7 publications

Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses

Contribution of first-principles calculations to multinuclear NMR analysis of borosilicate glasses

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC) : FY10 development and integration.

Alteration Development of the Simulated HLW Glass at High Temperature in Beishan Underground Water

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