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000886076 1001_ $$0P:(DE-Juel1)130329$$aBukaemskiy, Andrey$$b0$$ufzj
000886076 245__ $$aIon distribution models for defect fluorite ZrO2 – AO1.5 (A = Ln, Y) solid solutions: I. Relationship between lattice parameter and composition
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000886076 520__ $$aThe composition dependence of the lattice constant, a, in AxB1-xO2-0.5xV0.5x, fluorite-type solid solutions (B = Zr, A = {Nd-Yb, Y}, V = oxygen vacancy) is characterized by changes in slope at x ~ 1/3, which cannot be described by existing models. Moreover, over the range of 0.15 ≤ x ≤ 1/3 the a vs. x data on all systems can be fitted with a linear equation, a = q + rx, with the same intercept, q, however, over the range of 1/3 ≤ x ≤ 1/2 the data bifurcate requiring different intercepts for A={Nd-Gd] and for A={Dy-Yb,Y} systems, implying steeper slopes for the first group. An adequate description is achieved via close-packing models involving two anion species, O2- and V, and three combinations of cation species, namely 8A, 7B, 8B (0 ≤ x ≤ 1/3), 7A, 8A, 7B (1/3 ≤ x ≤ 1/2) and 8A, 6B, 7B (1/3 ≤ x ≤ 1/2), that take into an account the constraint on the average coordination number, K(x), of K(x) = 8 – 2x and two additional short-range order (SRO) constrains referring to vacancy-vacancy avoidance and vacancy-to-Zr association. The consistent fit to a vs. x data with these models requires the effective size of the oxygen vacancy to be larger than the radius of the oxygen anion by ~11%. The latter observation seems to play an important role in the understanding of structure-property relationships in AxB1-xO2-0.5xV0.5x systems.
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000886076 7001_ $$0P:(DE-Juel1)144348$$aVinograd, Victor$$b1$$eCorresponding author$$ufzj
000886076 7001_ $$0P:(DE-Juel1)137024$$aKowalski, Piotr$$b2$$ufzj
000886076 773__ $$0PERI:(DE-600)2014621-8$$a10.1016/j.actamat.2020.10.045$$gp. S1359645420308430$$p99-111$$tActa materialia$$v202$$x1359-6454$$y2020
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000886076 8564_ $$uhttps://juser.fz-juelich.de/record/886076/files/Ion%20distribution%20models%20-%20Post%20print.pdf$$yPublished on 2020-10-26. Available in OpenAccess from 2022-10-26.
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