Understanding chemical expansion in perovskite-structured oxides

Physical Chemistry Chemical Physics : PCCP
Dario MarrocchelliSean R Bishop

Abstract

In this work, chemical expansion in perovskite oxides was characterized in detail, motivated, inter alia, by a desire to understand the lower chemical expansion coefficients observed for perovskites in comparison to fluorite-structured oxides. Changes in lattice parameter and in local atomic arrangements taking place during compositional changes of perovskites, i.e., stoichiometric expansion, were investigated by developing an empirical model and through molecular dynamics and density functional theory atomistic simulations. An accurate empirical expression for predicting lattice constants of perovskites was developed, using a similar approach to previous reports. From this equation, analytical expressions relating chemical expansion coefficients to separate contributions from the cation and anion sublattices, assuming Shannon ionic radii, were developed and used to isolate the effective radius of an oxygen vacancy, rV. Using both experimental and simulated chemical expansion coefficient data, rV for a variety of perovskite compositions was estimated, and trends in rV were studied. In most cases, rV was slightly smaller than or similar to the radius of an oxide ion, but larger than in the fluorite structured materials. This res...Continue Reading

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jul 25, 2012·Physical Chemistry Chemical Physics : PCCP·Dario MarrocchelliBilge Yildiz
Apr 12, 2014·Physical Chemistry Chemical Physics : PCCP·Dario MarrocchelliSean R Bishop

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Citations

Apr 28, 2017·Physical Chemistry Chemical Physics : PCCP·Jay ShethBrian W Sheldon
Nov 14, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Andreas HerklotzHo Nyung Lee
Apr 11, 2019·Chemical Communications : Chem Comm·Tianyu LiEfrain E Rodriguez
Jul 20, 2019·Nanoscale·Tochukwu OfoegbunaJames A Dorman
Dec 7, 2019·Physical Review Letters·Sahar SaremiLane W Martin
Apr 21, 2019·Scientific Reports·Linu MalakkalJerzy Szpunar
Nov 9, 2016·Physical Chemistry Chemical Physics : PCCP·Andreas LøkenTor S Bjørheim
Jul 10, 2018·ACS Applied Materials & Interfaces·Jike LyuFlorencio Sánchez

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