High‐Temperature Resistance Anomaly at a Strontium Titanate Grain Boundary and Its Correlation with the Grain‐Boundary Faceting–Defaceting Transition

Lee, Sung Bo; Lee, Jong Heun; Cho, Pyeong Seok; Kim, Doh Yeon; Sigle, Wilfried; Phillipp, F.

doi:10.1002/adma.200602153

Cited by 27 publications

(18 citation statements)

References 21 publications

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“…The rough grain boundary observed at 1600°C contained more oxygen vacancies than the faceted GBs observed below 1600°C. Disordering of grain boundary by the defaceting (roughening) transition appears to have caused the abrupt appearance of GB impedance at 1600°C [210].…”

Section: Faceting-roughening In Oxidesmentioning

confidence: 97%

Review: grain boundary faceting–roughening phenomena

et al. 2015

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Similar to free surfaces, the grain boundaries (GBs) in metals, semiconductors and insulators can contain flat (faceted) and curved (rough) portions. In the majority of cases, facets are parallel to the most densely packed planes of coincidence sites lattice formed by two lattices of abutting grains. Facets disappear with the increasing temperature (faceting-roughening transition) and the increasing angular distance from coincidence misorientation. The temperature of GB faceting-roughening transition T R decreases with the increasing inverse density of coincidence sites R. In case of fixed R, T R decreases with the decreasing density of coincidence sites in the GB plane.The intersection line (ridge) between facets or between facets and curved (rough) portions of surfaces can be of first order (two different tangents in the contact point) or of second order (common tangent, continuous transitions). The rough (curved) portions of GB can also form the firstorder rough-to-rough ridges (with two tangents). GB facets control the transition from normal to abnormal grain growth and strongly influence the GB migration, diffusion, wetting, fracture and electrical conductivity.

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Section: Faceting-roughening In Oxidesmentioning

confidence: 97%

Review: grain boundary faceting–roughening phenomena

et al. 2015

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“…No such mechanism has been observed in the tilt boundary. Second, prior experimental work on the SrTiO 3 tilt GB has indicated that, although the enthalpic term is dominant, oxygen vacancy segregation is entropically favorable and thus increases with temperature . Our calculations indicate an opposite tendency in the SrTiO 3 twist GB system.…”

Section: Resultsmentioning

confidence: 50%

“…Second, prior experimental work on the SrTiO 3 tilt GB has indicated that, although the enthalpic term is dominant, 19,20 oxygen vacancy segregation is entropically favorable and thus increases with temperature. 13,82 Our calculations indicate an opposite tendency in the SrTiO 3 twist GB system. Although the energetic favorability of oxygen vacancy formation throughout the system increases with temperature, the oyxgen vacancy segregation tendency decreases with temperature (see supporting information).…”

Section: Grain Boundary Phase Diagrammentioning

confidence: 64%

Oxygen vacancy formation in the SrTiO₃ Σ5 [001] twist grain boundary from first‐principles

et al. 2018

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The SrTiO3 normalΣ5 [001] twist grain boundary (GB) is studied using first‐principles density functional theory calculations. Three types of GB structures, SrO/SrO (S/S), SrO/TiO2 (S/T), and TiO2/TiO2 (T/T), are modeled and their relative thermodynamic stabilities are examined. Our calculations show that the S/S and S/T structures can be formed within appropriate synthesis conditions, with the S/S structure thermodynamically favored over the S/T structure within a wide range of chemical potentials, while the T/T structure is unlikely to form. The segregation behavior of oxygen vacancies is also investigated by calculating oxygen vacancy formation energies with respect to the distance from GB plane. In the S/S system, oxygen vacancies tend to segregate to the layer adjacent to the GB layer, while in the S/T system, oxygen vacancies tend to segregate to the GB layer itself. In both S/S and S/T systems, oxygen vacancy formation energy is lower than that in bulk SrTiO3. To clearly show the experimental conditions necessary to promote oxygen vacancy formation in the 2 GB systems, we also generate grain boundary phase diagrams for oxygen vacancy with respect to synthesis temperature and oxygen partial pressure. Our calculations reveal different segregation behaviors and distributions of oxygen vacancies in the S/S and S/T systems, providing a possible avenue for GB engineering.

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“…The excess vacancies would be equivalent to a temperature increase from the actual temperature of experiment to a certain effective temperature . When exceeds the thermal roughening transition temperature 17 – 21 of an interface, the interface would undergo roughening 15 , 16 . This criterion 15 , 16 simply applies to the case of the formation of Frenkel defects.…”

Section: Discussionmentioning

confidence: 99%

Faceting–roughening transition of a Cu grain boundary under electron-beam irradiation at 300 keV

Lee

Han

2021

Sci Rep

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In this study, we examined the beam-irradiation effect on the structural evolution of the grain boundary (GB) in a Cu bicrystal at room temperature using a Cs-corrected, monochromated transmission electron microscope at an acceleration voltage of 300 keV. Faceting of the GB was observed at a low current density of the electron beam. With increasing current density, the GB became defaceted. The faceting–roughening transition was shown to be reversible, as the process was reversed upon decreasing the current density. The structural transition is explained by inelastic scattering effects by electron-beam irradiation.

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High‐Temperature Resistance Anomaly at a Strontium Titanate Grain Boundary and Its Correlation with the Grain‐Boundary Faceting–Defaceting Transition

Cited by 27 publications

References 21 publications

Review: grain boundary faceting–roughening phenomena

Review: grain boundary faceting–roughening phenomena

Oxygen vacancy formation in the SrTiO₃ Σ5 [001] twist grain boundary from first‐principles

Faceting–roughening transition of a Cu grain boundary under electron-beam irradiation at 300 keV

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High‐Temperature Resistance Anomaly at a Strontium Titanate Grain Boundary and Its Correlation with the Grain‐Boundary Faceting–Defaceting Transition

Cited by 27 publications

References 21 publications

Review: grain boundary faceting–roughening phenomena

Review: grain boundary faceting–roughening phenomena

Oxygen vacancy formation in the SrTiO3 Σ5 [001] twist grain boundary from first‐principles

Faceting–roughening transition of a Cu grain boundary under electron-beam irradiation at 300 keV

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Oxygen vacancy formation in the SrTiO₃ Σ5 [001] twist grain boundary from first‐principles