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| Home > Publications database > Ion distribution models for defect fluorite ZrO2 - AO1.5 (A = Ln, Y) solid solutions: II. Thermodynamics of mixing and ordering > print |
| 001 | 904127 | ||
| 005 | 20240708133851.0 | ||
| 024 | 7 | _ | |a 10.1016/j.actamat.2020.10.046 |2 doi |
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| 100 | 1 | _ | |a Vinograd, Victor L. |0 P:(DE-Juel1)144348 |b 0 |e Corresponding author |u fzj |
| 245 | _ | _ | |a Ion distribution models for defect fluorite ZrO2 - AO1.5 (A = Ln, Y) solid solutions: II. Thermodynamics of mixing and ordering |
| 260 | _ | _ | |a Amsterdam [u.a.] |c 2021 |b Elsevier Science |
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| 520 | _ | _ | |a 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. |
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| 700 | 1 | _ | |a Bukaemskiy, Andrey A. |0 P:(DE-Juel1)130329 |b 1 |u fzj |
| 773 | _ | _ | |a 10.1016/j.actamat.2020.10.046 |g Vol. 202, p. 55 - 67 |0 PERI:(DE-600)2014621-8 |p 55 - 67 |t Acta materialia |v 202 |y 2021 |x 1359-6454 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/904127/files/Acta-Mat-II-part-Juser.pdf |y Published on 2020-10-24. Available in OpenAccess from 2022-10-24. |
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