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 |
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Pages (from-to) | 723-728 |
Number of pages | 6 |
Journal | MRS Advances |
Volume | 2 |
Issue number | 13 |
Early online date | 16 Jan 2017 |
DOIs | |
Publication status | Published - 2017 |
Keywords
- waste management
- Cs
- simulation
ASJC Scopus subject areas
- Mechanical Engineering
- Mechanics of Materials
- General Materials Science
- Condensed Matter Physics