Atomistic scale investigation of cation ordering and phase stability in Cs-substituted Ba1.33Zn1.33Ti6.67O16, Ba1.33Ga2.66Ti5.67O16 and Ba1.33Al2.66Ti5.33O16 hollandite
Abstract The titanate-based hollandite structure is proposed as an effective ceramic waste form for Cs-immobilization. In this study, quantum-mechanical calculations were used to quantify the impact of A-site and B-site ordering on the structural stability of hollandite with compositions Ba x Cs y (M z Ti 8-z )O 16 , where M = Zn 2+ , Ga 3+ , and Al 3+ . The calculated enthalpy of formation agrees with experimental measurements of related hollandite phases from melt solution calorimetry. Ground state geometry optimizations show that, for intermediate compositions ( e.g ., CsBaGa 6 Ti 18 O 48 )... Mehr ...
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Dokumenttyp: | Artikel |
Erscheinungsdatum: | 2018 |
Reihe/Periodikum: | Scientific Reports ; volume 8, issue 1 ; ISSN 2045-2322 |
Verlag/Hrsg.: |
Springer Science and Business Media LLC
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Schlagwörter: | Multidisciplinary |
Sprache: | Englisch |
Permalink: | https://search.fid-benelux.de/Record/base-26731180 |
Datenquelle: | BASE; Originalkatalog |
Powered By: | BASE |
Link(s) : | http://dx.doi.org/10.1038/s41598-018-22982-7 |