Effect of cation ordering on oxygen vacancy diffusion pathways in double perovskites

Uberuaga, Blas Pedro; Pilania, Ghanshyam

doi:10.1021/acs.chemmater.5b01474

Title: Effect of cation ordering on oxygen vacancy diffusion pathways in double perovskites

Journal Article · Wed Jul 08 00:00:00 EDT 2015 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b01474· OSTI ID:1221605

Uberuaga, Blas Pedro ^[1]; Pilania, Ghanshyam ^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Perovskite structured oxides (ABO₃) are attractive for a number of technological applications, including as superionics because of the high oxygen conductivities they exhibit. Double perovskites (AA’BB’O₆) provide even more flexibility for tailoring properties. Using accelerated molecular dynamics, we examine the role of cation ordering on oxygen vacancy mobility in one model double perovskite SrLaTiAlO₆. We find that the mobility of the vacancy is very sensitive to the cation ordering, with a migration energy that varies from 0.6 to 2.7 eV. In the extreme cases, the mobility is both higher and lower than either of the two end member single perovskites. Further, the nature of oxygen vacancy diffusion, whether one-dimensional, two-dimensional, or three-dimensional, also varies with cation ordering. We correlate the dependence of oxygen mobility on cation structure to the distribution of Ti⁴⁺ cations, which provide unfavorable environments for the positively charged oxygen vacancy. The results demonstrate the potential of using tailored double perovskite structures to precisely control the behavior of oxygen vacancies in these materials.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1221605

Report Number(s):: LA-UR-15-22899

Journal Information:: Chemistry of Materials, Vol. 27, Issue 14; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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