Utilization of Artificial Neural Network to explore the compositional space of hollandite-structured materials for radionuclide Cs incorporation
Abstract
Hollandite, general formula A2B8O16, is known for its potential to immobilize radionuclide Cs in the tunnel along the z-axis of the crystal structure. The effective Cs incorporation in a hollandite phase with an optimal loading capacity and the long term stability depends significantly on the B-site cations, which, in addition to providing optimal structural compatibility, must ensure the phase's resistance to chemical weathering in an aqueous environment that includes external thermodynamic conditions such as temperature and solution chemistry. Based on the importance of the B-site cations, we explored in detail the possible B-site compositions by employing Artificial Neural Network (ANN) simulations and crystal chemistry principles. With a set of 91 experimentally determined data collected on hollandite that is available in open literature, we trained the network and subsequently tested the predictive power of the trained network. Relying on the successful outcomes of the trained network at the testing phase, we further utilized the trained network to map the dependence of the tunnel size, which was used as a criterion for Cs compatibility in the channel, in a wide compositional space encompassing eighteen 3+ cations and fifteen 4+ cations. By combining the Cs compatibility and the structural tolerance factor for hollanditemore »
- Authors:
-
- Louisiana State Univ., Baton Rouge, LA (United States). School of Electrical Engineering and Computer Science; Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Geology and Geophysics
- Louisiana State Univ., Baton Rouge, LA (United States). School of Electrical Engineering and Computer Science; Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Geology and Geophysics; Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology
- Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Geology and Geophysics; Louisiana State Univ., Baton Rouge, LA (United States). Center for Computation and Technology
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD); Louisiana State Univ., Baton Rouge, LA (United States); Energy Frontier Research Center (United States). Center for Performance and Design of Nuclear Waste Forms and Containers; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1594080
- Alternate Identifier(s):
- OSTI ID: 1703246
- Grant/Contract Number:
- SC0016584; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Nuclear Materials
- Additional Journal Information:
- Journal Volume: 530; Journal Issue: C; Journal ID: ISSN 0022-3115
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS; 97 MATHEMATICS AND COMPUTING; Artificial Neural Network; hollandite; Cs immobilization
Citation Formats
Ghosh, Dipta B., Karki, Bijaya B., and Wang, Jianwei. Utilization of Artificial Neural Network to explore the compositional space of hollandite-structured materials for radionuclide Cs incorporation. United States: N. p., 2019.
Web. doi:10.1016/j.jnucmat.2019.151957.
Ghosh, Dipta B., Karki, Bijaya B., & Wang, Jianwei. Utilization of Artificial Neural Network to explore the compositional space of hollandite-structured materials for radionuclide Cs incorporation. United States. https://doi.org/10.1016/j.jnucmat.2019.151957
Ghosh, Dipta B., Karki, Bijaya B., and Wang, Jianwei. Wed .
"Utilization of Artificial Neural Network to explore the compositional space of hollandite-structured materials for radionuclide Cs incorporation". United States. https://doi.org/10.1016/j.jnucmat.2019.151957. https://www.osti.gov/servlets/purl/1594080.
@article{osti_1594080,
title = {Utilization of Artificial Neural Network to explore the compositional space of hollandite-structured materials for radionuclide Cs incorporation},
author = {Ghosh, Dipta B. and Karki, Bijaya B. and Wang, Jianwei},
abstractNote = {Hollandite, general formula A2B8O16, is known for its potential to immobilize radionuclide Cs in the tunnel along the z-axis of the crystal structure. The effective Cs incorporation in a hollandite phase with an optimal loading capacity and the long term stability depends significantly on the B-site cations, which, in addition to providing optimal structural compatibility, must ensure the phase's resistance to chemical weathering in an aqueous environment that includes external thermodynamic conditions such as temperature and solution chemistry. Based on the importance of the B-site cations, we explored in detail the possible B-site compositions by employing Artificial Neural Network (ANN) simulations and crystal chemistry principles. With a set of 91 experimentally determined data collected on hollandite that is available in open literature, we trained the network and subsequently tested the predictive power of the trained network. Relying on the successful outcomes of the trained network at the testing phase, we further utilized the trained network to map the dependence of the tunnel size, which was used as a criterion for Cs compatibility in the channel, in a wide compositional space encompassing eighteen 3+ cations and fifteen 4+ cations. By combining the Cs compatibility and the structural tolerance factor for hollandite structure, the predicted B-site compositions, comprising of cations spanning across the depth and breadth of the periodic table, can be employed as a guide in the search for optimal hollandite composition for Cs immobilization.},
doi = {10.1016/j.jnucmat.2019.151957},
journal = {Journal of Nuclear Materials},
number = C,
volume = 530,
place = {United States},
year = {Wed Dec 18 00:00:00 EST 2019},
month = {Wed Dec 18 00:00:00 EST 2019}
}
Web of Science
Works referenced in this record:
Incorporation of iodine into apatite structure: a crystal chemistry approach using Artificial Neural Network
journal, June 2015
- Wang, Jianwei
- Frontiers in Earth Science, Vol. 3
An analysis of the structural characteristics of hollandite compounds
journal, June 1986
- Cheary, R. W.
- Acta Crystallographica Section B Structural Science, Vol. 42, Issue 3
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976
- Shannon, R. D.
- Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767
Stability studies of [Cs Ba ][(Al3+,Ti3+)2+Ti4+8-2-]O16 ceramics for radioactive caesium immobilization
journal, April 2019
- Yang, Yushan; Wang, Xiaofen; Luo, Shunzhong
- Ceramics International, Vol. 45, Issue 6
Radiation tolerant ceramics for nuclear waste immobilization: Structure and stability of cesium containing hollandite of the form (Ba,Cs)1.33(Zn,Ti)8O16 and (Ba,Cs)1.33(Ga,Ti)8O16
journal, May 2019
- Grote, R.; Hong, T.; Shuller-Nickles, L.
- Journal of Nuclear Materials, Vol. 518
The SYNROC process: A geochemical approach to nuclear waste immobilization.
journal, January 1979
- Ringwood, A. E.; Kesson, S. E.; Ware, N. G.
- GEOCHEMICAL JOURNAL, Vol. 13, Issue 4
Radius ratio tolerance factors and the stability of hollandites
journal, June 1986
- Kesson, S. E.; White, T. J.
- Journal of Solid State Chemistry, Vol. 63, Issue 1
Preparation and characterization of (Ba,Cs)(M,Ti)8O16 (M=Al3+, Fe3+, Ga3+, Cr3+, Sc3+, Mg2+) hollandite ceramics developed for radioactive cesium immobilization
journal, June 2007
- Aubin-Chevaldonnet, V.; Caurant, D.; Dannoux, A.
- Journal of Nuclear Materials, Vol. 366, Issue 1-2
A structural analysis of potassium, rubidium and caesium substitution in barium hollandite
journal, February 1987
- Cheary, R. W.
- Acta Crystallographica Section B Structural Science, Vol. 43, Issue 1
Thermodynamic assessment of the hollandite high‐level radioactive waste form
journal, April 2019
- Utlak, Stephen A.; Besmann, Theodore M.; Brinkman, Kyle S.
- Journal of the American Ceramic Society, Vol. 102, Issue 10
Cesium immobilization in (Ba,Cr)-hollandites: Effects on structure
journal, February 2018
- Tumurugoti, Priyatham; Sundaram, S. K.; Misture, Scott T.
- Journal of Solid State Chemistry, Vol. 258
[NZP], a new radiophase for ceramic nuclear waste forms
journal, May 1982
- Roy, Rustum; Vance, E. R.; Alamo, J.
- Materials Research Bulletin, Vol. 17, Issue 5
Beta radiation effects in 137Cs-substituted pollucite
journal, September 2000
- Hess, N. J.; Espinosa, F. J.; Conradson, S. D.
- Journal of Nuclear Materials, Vol. 281, Issue 1
Using “radioparagenesis” to design robust nuclear waste forms
journal, January 2010
- Jiang, C.; Uberuaga, B. P.; Sickafus, K. E.
- Energy Environ. Sci., Vol. 3, Issue 1
Disposal of high-level nuclear wastes: a geological perspective
journal, April 1985
- Ringwood, A. E.
- Mineralogical Magazine, Vol. 49, Issue 351
Melt processed single phase hollandite waste forms for nuclear waste immobilization: Ba1.0Cs0.3A2.3Ti5.7O16; A=Cr, Fe, Al
journal, January 2014
- Amoroso, Jake; Marra, James; Conradson, Steven D.
- Journal of Alloys and Compounds, Vol. 584
Immobilisation of high level nuclear reactor wastes in SYNROC
journal, March 1979
- Ringwood, A. E.; Kesson, S. E.; Ware, N. G.
- Nature, Vol. 278, Issue 5701
Thermochemistry of Barium Hollandites
journal, March 2013
- Costa, Gustavo C. C.; Xu, Hongwu; Navrotsky, Alexandra
- Journal of the American Ceramic Society, Vol. 96, Issue 5
Compositional control of tunnel features in hollandite-based ceramics: structure and stability of (Ba,Cs)1.33(Zn,Ti)8O16
journal, September 2018
- Grote, R.; Zhao, M.; Shuller-Nickles, L.
- Journal of Materials Science, Vol. 54, Issue 2
Materials Science of High-Level Nuclear Waste Immobilization
journal, January 2009
- Weber, William J.; Navrotsky, Alexandra; Stefanovsky, Sergey
- MRS Bulletin, Vol. 34, Issue 1
A-site compositional effects in Ga-doped hollandite materials of the form BaxCsyGa2x+yTi8−2x−yO16: implications for Cs immobilization in crystalline ceramic waste forms
journal, June 2016
- Xu, Yun; Wen, Yi; Grote, Rob
- Scientific Reports, Vol. 6, Issue 1
Ceramics for high level radioactive waste solidification
journal, September 2012
- Wang, Li; Liang, Tongxiang
- Journal of Advanced Ceramics, Vol. 1, Issue 3
Comparison of structure, morphology, and leach characteristics of multi-phase ceramics produced via melt processing and hot isostatic pressing
journal, April 2018
- Dandeneau, Christopher S.; Hong, Tao; Brinkman, Kyle S.
- Journal of Nuclear Materials, Vol. 502
Chemical evolution effects on phase and microstructure of [Cs Ba ][Ti3+2+Ti4+8-2-]O16 ceramic waste forms for radioactive cesium immobilization
journal, April 2019
- Yang, Yushan; Yang, Xiaoyong; Wang, Xiaofen
- Journal of Nuclear Materials, Vol. 517