This title appears in the Scientific Report :
2021
Please use the identifier:
http://hdl.handle.net/2128/30398 in citations.
Please use the identifier: http://dx.doi.org/10.1016/j.actamat.2020.10.046 in citations.
Ion distribution models for defect fluorite ZrO2 - AO1.5 (A = Ln, Y) solid solutions: II. Thermodynamics of mixing and ordering
Ion distribution models for defect fluorite ZrO2 - AO1.5 (A = Ln, Y) solid solutions: II. Thermodynamics of mixing and ordering
Thermodynamic mixing properties of AxB1-xO2-0.5xV0.5x, fluorite-type solid solutions (B = Zr, A = {Nd-Yb, Y}, V = oxygen vacancy) are modelled as functions of four parameters, ΔH1, ΔH2, ΔH3 and ΔH4, which correspond to the enthalpy effects of the reactions 6A + 8B = 7A + 7B (1), 6A + 8B = 8A + 6B (2...
Saved in:
Personal Name(s): | Vinograd, Victor L. (Corresponding author) |
---|---|
Bukaemskiy, Andrey A. | |
Contributing Institute: |
Nukleare Entsorgung; IEK-6 |
Published in: | Acta materialia, 202 (2021) S. 55 - 67 |
Imprint: |
Amsterdam [u.a.]
Elsevier Science
2021
|
DOI: |
10.1016/j.actamat.2020.10.046 |
Document Type: |
Journal Article |
Research Program: |
Verbundprojekt Conditioning: Grundlegende Untersuchungen zur Immobilisierung langlebiger Radionuklide mittels Einbau in endlagerrelevante Keramiken; Teilprojekt A Nuclear Waste Disposal |
Link: |
Published on 2020-10-24. Available in OpenAccess from 2022-10-24. |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1016/j.actamat.2020.10.046 in citations.
Thermodynamic mixing properties of AxB1-xO2-0.5xV0.5x, fluorite-type solid solutions (B = Zr, A = {Nd-Yb, Y}, V = oxygen vacancy) are modelled as functions of four parameters, ΔH1, ΔH2, ΔH3 and ΔH4, which correspond to the enthalpy effects of the reactions 6A + 8B = 7A + 7B (1), 6A + 8B = 8A + 6B (2), 6B + 8B = 7B + 7B (3) and 6A + 8A = 7A + 7A (4), involving six cation species, 6A, 7A, 8A, 6B, 7B and 8B. The model predicts that the disordered configuration containing all cation species evolves with the decreasing temperature such that 6-fold coordinated cations tend to vanish within 0 ≤ x ≤ 1/2 domain, while 8-fold coordinated cations become extinct within 1/2 ≤ x ≤ 1 domain. The further evolution within the intervals of 0 ≤ x ≤ 1/3, 1/3 ≤ x ≤ 1/2, 1/2 ≤ x ≤ 2/3 and 2/3 ≤ x ≤ 1 favours the extinction of 7A, 8B, 7B and 6A cation species, respectively. With the further decrease in the temperature 6-fold B and 8-fold A cations reappear within the domains of 1/3 ≤ x ≤ 1/2 and 1/2 ≤ x ≤ 2/3 via the reaction 7A + 7B = 8A + 6B. The configurational entropy reduces along with these transformations. The model fits structural and calorimetric data on Zr-based AxB1-xO2-0.5xV0.5x systems and provides hints to understanding of ionic conductivity and radiation susceptibility data. |