The solubility of Ba in a new Cs waste form, Cs2TiNb6O18

George Day; Geoffrey L. Cutts; Tzu Yu Chen; Joseph A. Hriljac; Yina Guo

doi:10.1557/adv.2017.52

The solubility of Ba in a new Cs waste form, Cs₂TiNb₆O₁₈

George Day
, Geoffrey L. Cutts
, Tzu Yu Chen
, Joseph A. Hriljac
, Yina Guo

Chemistry

Research output: Contribution to journal › Article › peer-review

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Abstract

We report experimental and computational studies of Ba doping for Cs in Cs₂TiNb₆O₁₈, a material with potential to be an exceptional ceramic waste form for Cs sequestration. Three co-doping (simultaneous metal reduction for charge balance of Ba²⁺ for Cs⁺) schemes have been experimentally tested: Ti⁴⁺ for Nb⁵⁺, Ti³⁺ for Ti⁴⁺ and Nb⁴⁺ for Nb⁵⁺. Unfortunately, none showed conclusively that the co-substitution was successful. Atomistic modelling was then performed on all three schemes using novel potentials to assess the energetic feasibility, from these the most favourable scenario is reduction of Nb⁵⁺ to Nb⁴⁺.

Original language	English
Pages (from-to)	723-728
Number of pages	6
Journal	MRS Advances
Volume	2
Issue number	13
Early online date	16 Jan 2017
DOIs	https://doi.org/10.1557/adv.2017.52
Publication status	Published - 2017

Keywords

waste management
Cs
simulation

ASJC Scopus subject areas

Mechanical Engineering
Mechanics of Materials
General Materials Science
Condensed Matter Physics

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Cite this

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title = "The solubility of Ba in a new Cs waste form, Cs2TiNb6O18",

abstract = "We report experimental and computational studies of Ba doping for Cs in Cs2TiNb6O18, a material with potential to be an exceptional ceramic waste form for Cs sequestration. Three co-doping (simultaneous metal reduction for charge balance of Ba2+ for Cs+) schemes have been experimentally tested: Ti4+ for Nb5+, Ti3+ for Ti4+ and Nb4+ for Nb5+. Unfortunately, none showed conclusively that the co-substitution was successful. Atomistic modelling was then performed on all three schemes using novel potentials to assess the energetic feasibility, from these the most favourable scenario is reduction of Nb5+ to Nb4+.",

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AU - Cutts, Geoffrey L.

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AU - Hriljac, Joseph A.

AU - Guo, Yina

PY - 2017

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N2 - We report experimental and computational studies of Ba doping for Cs in Cs2TiNb6O18, a material with potential to be an exceptional ceramic waste form for Cs sequestration. Three co-doping (simultaneous metal reduction for charge balance of Ba2+ for Cs+) schemes have been experimentally tested: Ti4+ for Nb5+, Ti3+ for Ti4+ and Nb4+ for Nb5+. Unfortunately, none showed conclusively that the co-substitution was successful. Atomistic modelling was then performed on all three schemes using novel potentials to assess the energetic feasibility, from these the most favourable scenario is reduction of Nb5+ to Nb4+.

AB - We report experimental and computational studies of Ba doping for Cs in Cs2TiNb6O18, a material with potential to be an exceptional ceramic waste form for Cs sequestration. Three co-doping (simultaneous metal reduction for charge balance of Ba2+ for Cs+) schemes have been experimentally tested: Ti4+ for Nb5+, Ti3+ for Ti4+ and Nb4+ for Nb5+. Unfortunately, none showed conclusively that the co-substitution was successful. Atomistic modelling was then performed on all three schemes using novel potentials to assess the energetic feasibility, from these the most favourable scenario is reduction of Nb5+ to Nb4+.

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KW - Cs

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