Home > Publications database > Ion distribution models for defect fluorite ZrO2 – AO1.5 (A = Ln, Y) solid solutions: I. Relationship between lattice parameter and composition > print

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024 7 _ |a 10.1016/j.actamat.2020.10.045
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100 1 _ |a Bukaemskiy, Andrey
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245 _ _ |a Ion distribution models for defect fluorite ZrO2 – AO1.5 (A = Ln, Y) solid solutions: I. Relationship between lattice parameter and composition
260 _ _ |a Amsterdam [u.a.]
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520 _ _ |a The 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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700 1 _ |a Vinograd, Victor
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700 1 _ |a Kowalski, Piotr
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773 _ _ |a 10.1016/j.actamat.2020.10.045
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856 4 _ |u https://juser.fz-juelich.de/record/886076/files/1-s2.0-S1359645420308430-main.pdf
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856 4 _ |y Published on 2020-10-26. Available in OpenAccess from 2022-10-26.
|u https://juser.fz-juelich.de/record/886076/files/Ion%20distribution%20models%20-%20Post%20print.pdf
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