Segregation and trapping of oxygen vacancies near the SrTiO3Σ3 (112) [110] tilt grain boundary

Liu, Bin; Cooper, Valentino R.; Zhang, Yanwen; Weber, William J.

doi:10.1016/j.actamat.2015.02.043

Segregation and trapping of oxygen vacancies near the SrTiO₃Σ3 (112) _[110] tilt grain boundary

Journal Article · Sat Mar 21 00:00:00 EDT 2015 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2015.02.043· OSTI ID:1185950

Liu, Bin ^[1]; Cooper, Valentino R. ^[1]; Zhang, Yanwen ^[2]; Weber, William J. ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

In nanocrystalline materials, structural discontinuities at grain boundaries (GBs) and the segregation of point defects to these GBs play a key role in defining the structural stability of a material, as well as its macroscopic electrical/mechanical properties. In this study, the segregation of oxygen vacancies near the Σ3 (1 1 2) _[¯110] tilt GB in SrTiO₃ is explored using density functional theory. We find that oxygen vacancies segregate toward the GB, preferring to reside within the next nearest-neighbor layer. This oxygen vacancy segregation is found to be crucial for stabilizing this tilt GB. Furthermore, we find that the migration barriers of oxygen vacancies diffusing toward the first nearest-neighbor layer of the GB are low, while those away from this layer are very high. Furthermore, the segregation and trapping of the oxygen vacancies in the first nearest-neighbor layer of GBs are attributed to the large local distortions, which can now accommodate the preferred sixfold coordination of Ti. These results suggest that the electronic, transport, and capacitive properties of SrTiO₃ can be engineered through the control of GB structure and grain size or layer thickness.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1185950

Alternate ID(s):: OSTI ID: 1252324

Journal Information:: Acta Materialia, Journal Name: Acta Materialia Vol. 90; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Strain effects on oxygen vacancy energetics in KTaO ₃ Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen Physical Chemistry Chemical Physics, Vol. 19, Issue 8 https://doi.org/10.1039/c6cp08315c	journal	January 2017
Composition‐dependent intrinsic defect structures in pyroclore RE ₂ B ₂ O ₇ ( RE = La, Nd, Gd; B = Sn, Hf, Zr) Yang, Lan; Wang, Peiying; Zhang, Chengguan Journal of the American Ceramic Society, Vol. 103, Issue 1 https://doi.org/10.1111/jace.16705	journal	August 2019

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Related Subjects

36 MATERIALS SCIENCE
SrTiO3
density functional theory
grain boundary
oxygen vacancy