References
-
Afify, N.D. and Mountjoy, G. (2009) Molecular-dynamics modeling of
$Eu^{3+}$ -ion clustering in$SiO_2$ glass. Physical Review B, 79, 024202. https://doi.org/10.1103/PhysRevB.79.024202 - Cailleteau, C., Angeli, F., Devreux, F., Gin, S., Jestin, J., Jollivet, P., and Spalla, O. (2008) Insight into silicate-glass corrosion mechanisms. Nature Materials, 7, 978-983. https://doi.org/10.1038/nmat2301
- Criscenti, L.J., Schultz, P.A., Steefel, C., Zapol, P., and Bourg, I. (2011) Progress toward bridging from atomistic to continuum modeling to predict nuclear waste glass dissolution. Sandia Report, SAND 2011-8250.
- Cygan, R.T. and Kubicki, J.D. (2001) Molecular Modeling Theory: Applications in the Geosciences, Reviews in Mineralogy and Geochemistry, Vol. 42, Mineralogical Society of America, Washington, DC, p. 531.
-
Dell, W.J., Bray, P.J., and Xiao, S.Z. (1983)
$^{11}BNMR$ -studies and structural modeling of$Na_2O-B_2O_3-SiO_2$ glasses of high soda content. Journal of Non-Crystalline Solids, 58, 1-16. https://doi.org/10.1016/0022-3093(83)90097-2 - Downs, R.T., Yang, H., Hazen, R.M., Finger, L.W., and Prewitt, C.T. (1999) Compressibility mechanisms of alkali feldspars: New data from reedmergnerite. American Mineralogist, 84, 333-340.
-
Du L.S. and Stebbins J.F. (2005) Network connectivity in aluminoborosilicate glasses: A high-resolution
$^{11}B$ ,$^{27}Al$ and$^{17}O$ NMR study. Journal of Non-Crystalline Solids, 351, 3508-3520. https://doi.org/10.1016/j.jnoncrysol.2005.08.033 -
Effenberger, H., Lengauer, C.L., and Parthe, E. (2001) Trigonal
$B_2O_3$ with higher space-group symmetry: Restuls of are evaluation. Monatshefte fur Chemie, 132, 1515-1517. https://doi.org/10.1007/s007060170008 - Feuston, B.P. and Garofalini, S.H. (1989) Topological and bonding defects in vitreous silica surfaces. Journal of Chemical Physics, 91, 564-570. https://doi.org/10.1063/1.457440
- Frenkel, D. and Smit, B. (2002) Understanding Molecular Simulation: From Algorithms to Applications (2nd ed.). Academic, SanDiego, CA.
- Frugier, P., Gin, S., Minet, Y., Chave, T., Bonin, B., Godon, N., Lartigue, J.E., Jollivet, P., Ayral, A., De Windt, L., and Santarini, G. (2008) SON68 nuclear glass dissolution kinetics: Current state of knowledge and basis of the new GRAAL model. Journal of Nuclear Materials, 380, 8-21. https://doi.org/10.1016/j.jnucmat.2008.06.044
- Gin, S., Ribet, I., and Couillard, M. (2001) Role and properties of the gel formed during nuclear glass alteration: importance of gel formation conditions. Journal of Nuclear Materials 298, 1-10. https://doi.org/10.1016/S0022-3115(01)00573-6
- Grambow, B. and Muller, R. (2001) First-order dissolution rate law and the role of surface layers in glass performance assessment. Journal of Nuclear Materials, 298, 112-124. https://doi.org/10.1016/S0022-3115(01)00619-5
- Grimley, D.I., Wright, A.C., and Sinclair, R.N. (1990) Neutron scattering from vitreous silica. Journal of Non-Crystalline Solids, 119, 49-64. https://doi.org/10.1016/0022-3093(90)90240-M
- Guillot, B. and Sator, N. (2007) A computer simulation study of natural silicate melts. Part I: Low pressure properties. Geochimica et Cosmochimica Acta, 71, 1249-1265. https://doi.org/10.1016/j.gca.2006.11.015
- Harrison, M.T., Dunnett, B.F., Morgan, S., Scales, C.R., and Small, J.S. (2009) International research on vitrified HLW long-term behaviour: state of the art. National Nuclear Laboratory, (09) 8864.
- Hockney, R.W. and Eastwood, J.W. (1988) Computer Simulation Using Particles. Taylor & Francis, New York, NY.
- IAEA (1997) Characterization of radioactive waste forms and packages.
- Iseghem, P.V. (2012) Corrosion issues of radioactive waste packages in geological disposal systems, in: Feron, D. (Ed.), Nucelar Corrosion Science and Technology. Woodhead Publishing Limited, Cambridge, UK, pp. 939-987.
- Jallot, E., Benhayoune, H., Kilian, L., Josset, Y., and Balossier, G. (2001) An original method to assess short-term physicochemical reactions at the periphery of bioactive glass particles in biological fluids. Langmuir, 17, 4467-4470. https://doi.org/10.1021/la001669m
- Kieu, L.H., Delaye, J.M., Cormier, L., and Stolz, C. (2011) Development of empirical potentials for sodium borosilicate glass systems. Journal of Non-Crystalline Solids, 357, 3313-3321. https://doi.org/10.1016/j.jnoncrysol.2011.05.024
- Lutze, W. (1988) Silicate glasses in: Lutze, W., Ewing, R.C. (Eds.), Radioactive Wasteform for the Future. North Holland, Amsterdam, pp. 1-192.
- Mozzi, R.L. and Warren, B.E. (1969) Structure of vitreous silica. Journal of Applied Crystallography, 2, 164-172. https://doi.org/10.1107/S0021889869006868
- Pedone, A. (2009) Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review. Journal of Physical Chemistry C, 113, 20773-20784. https://doi.org/10.1021/jp9071263
-
Pierce, E.M., Reed, L.R., Shaw, W.J., McGrail, B.P., Icenhower, J.P., Windisch, C.F., Cordova, E.A., and Broady, J. (2010) Experimental determination of the effect of the ratio of B/Al on glass dissolution along the nepheline (
$NaAlSiO_4$ )-malinkoite ($NaBSiO_4$ ) join. Geochimica et Cosmochimica Acta, 74, 2634-2654. https://doi.org/10.1016/j.gca.2009.09.006 - Plimpton, S. (1995) Fast parallel algorithms for short-range molecular-dynamics. Journal of Computational Physics, 117, 1-19. https://doi.org/10.1006/jcph.1995.1039
- Tilocca, A. (2010) Sodium migration pathways in multi-component silicate glasses: Car-Parrinello molecular dynamics simulations. Journal of Chemical Physics, 133, 014701. https://doi.org/10.1063/1.3456712
- Tilocca, A. and Cormack, A.N. (2009) Surface Signatures of Bioactivity: MD Simulations of 45S and 65S Silicate Glasses. Langmuir, 26, 545-551.
- Windisch, C.F., Pierce, E.M., Burton, S.D., and Bovaird, C.C. (2011) Deep-UV Raman spectroscopic analysis of structure and dissolution rates of silica-rich sodium borosilicate glasses. Journal of Non-Crystalline Solids, 357, 2170-2177. https://doi.org/10.1016/j.jnoncrysol.2011.02.046
-
Yun, Y.H. and Bray, P.J. (1978) Nuclear magnetic-resonance studies of glasses in system
$Na_2O-B_2O_3-SiO_2$ . Journal of Non-Crystalline Solids, 27, 363-380. https://doi.org/10.1016/0022-3093(78)90020-0
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