Browse
Submit Data
Databases
API
Help

Dataset Information

39 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

SUBMITTER: An J

PROVIDER: S-EPMC3775093 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Incommensurate grain-boundary atomic structure.

Project description:Grain-boundary atomic structures of crystalline materials have long been believed to be commensurate with the crystal periodicity of the adjacent crystals. In the present study, we experimentally observed a Σ9 grain-boundary atomic structure of a bcc crystal (Fe-3%Si). It is found that the Σ9 grain-boundary structure is largely reconstructed and forms a dense packing of icosahedral clusters in its core. Combining with the detailed theoretical calculations, the Σ9 grain-boundary atomic structure is discovered to be incommensurate with the adjacent crystal structures. The present findings shed new light on the study of stable grain-boundary atomic structures in crystalline materials.

| S-EPMC10697943 | biostudies-literature

Effect of vacancy creation and annihilation on grain boundary motion.

Project description:Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes occurring at a GB in the presence of a non-equilibrium, non-homogeneous vacancy concentration. Such processes include vacancy diffusion toward, away from, and across the GB, vacancy generation and absorption at the GB, and GB migration. Numerical calculations within this model reveal that the coupling among the different processes gives rise to interesting phenomena, such as vacancy-driven GB motion and accelerated vacancy generation/absorption due to GB motion. The key combinations of the model parameters that control the kinetic regimes of the vacancy-GB interactions are identified via a linear stability analysis. Possible applications and extensions of the model are discussed.

| S-EPMC7712558 | biostudies-literature

Shear-coupled grain boundary migration assisted by unusual atomic shuffling.

Project description:Shear-coupled grain boundary (GB) migration can be an efficacious mechanism to accommodate plastic deformation when the grain size of polycrystalline materials goes small. Nevertheless, how this kind of GB motion comes into play at the atomic level has not been fully revealed. Here, we have investigated the shear-coupled migration (SCM) of typical [100] group symmetrical tilt GBs in bcc W using atomistic simulations. Depending on GB character, the SCM is found to proceed via dislocation slipping in the ?100? or ?110? mode with striking shear strength difference between them. We demonstrate that there exists an unusual atomic shuffling along the tilt axis, which greatly assists SCM to operate in the easier ?110? mode instead of the ?100? one. The present results highlight the significant role of GB character in the atomistic SCM process and contribute to the future design and fabrication of high-performance materials in GB engineering.

| S-EPMC4806407 | biostudies-literature

Quantitative prediction of grain boundary thermal conductivities from local atomic environments.

Project description:Quantifying the dependence of thermal conductivity on grain boundary (GB) structure is critical for controlling nanoscale thermal transport in many technologically important materials. A major obstacle to determining such a relationship is the lack of a robust and physically intuitive structure descriptor capable of distinguishing between disparate GB structures. We demonstrate that a microscopic structure metric, the local distortion factor, correlates well with atomically decomposed thermal conductivities obtained from perturbed molecular dynamics for a wide variety of MgO GBs. Based on this correlation, a model for accurately predicting thermal conductivity of GBs is constructed using machine learning techniques. The model reveals that small distortions to local atomic environments are sufficient to reduce overall thermal conductivity dramatically. The method developed should enable more precise design of next-generation thermal materials as it allows GB structures exhibiting the desired thermal transport behaviour to be identified with small computational overhead.

| S-EPMC7160158 | biostudies-literature

Carrier Depletion near the Grain Boundary of a SiC Bicrystal.

Project description:Silicon carbide (SiC) bicrystals were prepared by diffusion bonding, and their grain boundary was observed using scanning transmission electron microscopy. The n-type electrical conductivity of a SiC single crystal was confirmed by scanning nonlinear dielectric microscopy (SNDM). Dopant profiling of the sample by SNDM showed that the interface acted as an electrical insulator with a ~2-?m-thick carrier depletion layer. The carrier depletion layer contained a higher number of oxygen impurities than the bulk crystals due to the incorporation of oxygen from the native oxide film during diffusion bonding. Density functional theory calculations of the density of states as a function of the bandgap also supported these findings. The existence of a carrier depletion layer was also confirmed in a p-type polycrystalline SiC ceramic. These results suggest that the electrical conductivity of SiC ceramics was mostly affected by carrier depletion near the grain boundary rather than the grain boundary itself.

| S-EPMC6884474 | biostudies-literature

Direct observation of atomic-scale fracture path within ceramic grain boundary core.

Project description:In fracture processes, grain boundaries behave as preferential paths for crack propagation. These grain boundary fractures proceed by the atomic-bond rupture within the grain boundary cores, and thus grain boundary structures have crucial influence on the fracture properties. However, the relationship between grain boundary structures and atomic fracture processes has been a matter of conjecture, especially in the case of dopant-segregated grain boundaries which have complicated local structures and chemistries. Here, we determine the atomic-bond breaking path within a dopant-segregated Al2O3 grain boundary core, via atomic-scale observations of the as-fractured surface and the crack tip introduced by in situ nanoindentation experiments inside a transmission electron microscope. Our observations show that the atomic fracture path is selected to produce less coordination-deficient oxygen polyhedra of dopant cations, which is rationalised using first-principles calculations. The present findings indicate that the atomic coordination geometry at the grain boundary core affects the fracture processes.

| S-EPMC6506594 | biostudies-literature

Atomic scale volume and grain boundary diffusion elucidated by in situ STEM.

Project description:Diffusion is one of the most important phenomena studied in science ranging from physics to biology and, in abstract form, even in social sciences. In the field of materials science, diffusion in crystalline solids is of particular interest as it plays a pivotal role in materials synthesis, processing and applications. While this subject has been studied extensively for a long time there are still some fundamental knowledge gaps to be filled. In particular, atomic scale observations of thermally stimulated volume diffusion and its mechanisms are still lacking. In addition, the mechanisms and kinetics of diffusion along defects such as grain boundaries are not yet fully understood. In this work we show volume diffusion processes of tungsten atoms in a metal matrix on the atomic scale. Using in situ high resolution scanning transmission electron microscopy we are able to follow the random movement of single atoms within a lattice at elevated temperatures. The direct observation allows us to confirm random walk processes, quantify diffusion kinetics and distinctly separate diffusion in the volume from diffusion along defects. This work solidifies and refines our knowledge of the broadly essential mechanism of volume diffusion.

| S-EPMC10663537 | biostudies-literature

Atomically ordered solute segregation behaviour in an oxide grain boundary.

Project description:Grain boundary segregation is a critical issue in materials science because it determines the properties of individual grain boundaries and thus governs the macroscopic properties of materials. Recent progress in electron microscopy has greatly improved our understanding of grain boundary segregation phenomena down to atomistic dimensions, but solute segregation is still extremely challenging to experimentally identify at the atomic scale. Here, we report direct observations of atomic-scale yttrium solute segregation behaviours in an yttria-stabilized-zirconia grain boundary using atomic-resolution energy-dispersive X-ray spectroscopy analysis. We found that yttrium solute atoms preferentially segregate to specific atomic sites at the core of the grain boundary, forming a unique chemically-ordered structure across the grain boundary.

| S-EPMC4814580 | biostudies-literature

Atomic-scale observation of dynamic grain boundary structural transformation during shear-mediated migration.

Project description:Grain boundary (GB) structural change is commonly observed during and after stress-driven GB migration in nanocrystalline materials, but its exact atomic scale transformation has not been explored experimentally. Here, using in situ high-resolution transmission electron microscopy combined with molecular dynamics simulations, we observed the dynamic GB structural transformation stemming from reversible facet transformation and GB dissociation during the shear-mediated migration of faceted GBs in gold nanocrystals. A reversible transformation was found to occur between (002)/(111) and Σ11(113) GB facets, accomplished by the coalescence and detachment of [Formula: see text]-type GB steps or disconnections that mediated the GB migration. In comparison, the dissociation of (002)/(111) GB into Σ11(113) and Σ3(111) GBs occurred via the reaction of [Formula: see text]-type steps that involved the emission of partial dislocations. Furthermore, these transformations were loading dependent and could be accommodated by GB junctions. This work provides atomistic insights into the dynamic structural transformation during GB migration.

| S-EPMC9651741 | biostudies-literature

In situ atomic-scale observation of dislocation climb and grain boundary evolution in nanostructured metal.

Project description:Non-conservative dislocation climb plays a unique role in the plastic deformation and creep of crystalline materials. Nevertheless, the underlying atomic-scale mechanisms of dislocation climb have not been explored by direct experimental observations. Here, we report atomic-scale observations of grain boundary (GB) dislocation climb in nanostructured Au during in situ straining at room temperature. The climb of a edge dislocation is found to occur by stress-induced reconstruction of two neighboring atomic columns at the edge of an extra half atomic plane in the dislocation core. This is different from the conventional belief of dislocation climb by destruction or construction of a single atomic column at the dislocation core. The atomic route of the dislocation climb we proposed is demonstrated to be energetically favorable by Monte Carlo simulations. Our in situ observations also reveal GB evolution through dislocation climb at room temperature, which suggests a means of controlling microstructures and properties of nanostructured metals.

| S-EPMC9293973 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data