title: Atomic scale verification of oxide-ion vacancy distribution near a single grain boundary in YSZ.
abstract: This study presents atomic scale characterization of grain boundary defect structure in a functional oxide with implications for a wide range of electrochemical and electronic behavior. Indeed, grain boundary engineering can alter transport and kinetic properties by several orders of magnitude. Here we report experimental observation and determination of oxide-ion vacancy concentration near the Σ13 (510)/[001] symmetric tilt grain-boundary of YSZ bicrystal using aberration-corrected TEM operated under negative spherical aberration coefficient imaging condition. We show significant oxygen deficiency due to segregation of oxide-ion vacancies near the grain-boundary core with half-width < 0.6 nm. Electron energy loss spectroscopy measurements with scanning TEM indicated increased oxide-ion vacancy concentration at the grain boundary core. Oxide-ion density distribution near a grain boundary simulated by molecular dynamics corroborated well with experimental results. Such column-by-column quantification of defect concentration in functional materials can provide new insights that may lead to engineered grain boundaries designed for specific functionalities.
authors.affiliation: 1] Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USA [2].
authors.forename: Jihwan
authors.initials: J
authors.lastname: An
authors.forename: Joong Sun
authors.initials: JS
authors.lastname: Park
authors.forename: Ai Leen
authors.initials: AL
authors.lastname: Koh
authors.forename: Hark B
authors.initials: HB
authors.lastname: Lee
authors.forename: Hee Joon
authors.initials: HJ
authors.lastname: Jung
authors.forename: Joop
authors.initials: J
authors.lastname: Schoonman
authors.forename: Robert
authors.initials: R
authors.lastname: Sinclair
authors.forename: Turgut M
authors.initials: TM
authors.lastname: Gür
authors.forename: Fritz B
authors.initials: FB
authors.lastname: Prinz
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