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About this Abstract
Meeting	Materials Science & Technology 2009
Symposium	Characterization and Modeling of Ceramic-Ceramic and Metal-Ceramic Interfaces
Presentation Title	Quantitative Analysis of Grain Boundary Segregation in Oxides
Author(s)	Elizabeth C. Dickey, Xin Li
On-Site Speaker (Planned)	Elizabeth C. Dickey
Abstract Scope	Segregation of dopant or impurity ions to grain boundaries can have marked effects on macroscopic electrical, optical or mechanical properties. Consequently, local quantification of dopant levels at grain boundaries is imperative for establishing processing-structure-property relationships for polycrystalline oxides. This talk reviews the driving forces for grain boundary segregation in ionic materials and presents two case studies in which impurity segregation is important for macroscopic material behavior: TiO<SUB>2</SUB> and YAG. For both systems, local dopant segregation levels and stoichiometry and measured by a combination of energy dispersive x-ray spectroscopy and electron energy loss spectroscopy (EELS) in a scanning transmission electron microscope. Interpretation of the EELS fine structure is guided by density functional theory calculations. The implications of the grain boundary chemistry for local electrical and optical properties are discussed.
Proceedings Inclusion?	Undecided

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Adhesion and Bonding to Pure Aluminum from First Principles Density Functional Theory

Breakdown Mechanisms of Thin SiO2 on Si(001)

Characterization of Embedded Interfaces between Silicon Nanocrystals and Amorphous Silica Using Variable Charge Molecular Dynamics Simulations

Characterization of Physics, Chemistry, and Microstructure at Metal-Semiconductor and Oxide-SiC Interfaces and Effects on Electronic Properties

Control of Aspect Ratio in Synthesizing of Platelet SrTiO3 Templates for Texturing of PMN-PT Ceramics

Direct Imaging of Individual Dopant Atoms in Ceramic Grain Boundaries

Effect of Impurities and Dopants on Metal-Ceramic and Ceramic-Ceramic Interfaces in Thermal Barrier Coatings

Electrical Transport Properties of Metal/Complex Oxide Interfaces

First-Principles Modeling of Metal-Ceramic Interfaces: Growth Mode and Surface Defects

First Principles Study of GaN-GaN Junctions with Ultrathin AlN Interlayers

Fracture of Particle Reinforced Composite Hardmetals

Interface Structures of Nanosized Gold on TiO₂ (110)

Interfaces of Silicon Nitride Ceramics: Direct Imaging and First-Principles Studies

Interfacial Phenomena in Al2O3–Nb and Al2O3–Ta Systems

Investigation of the Behavior of Pd and Rh on the CeO₂(111) Surface

Liquid-Phase Bonded Aluminum/Sapphire Hetero Interface Structures

Modeling Early Stages of Cu(100) Oxidation by Density Functional Theory

Oxidation of Cu Surface by Water and Oxygen

Probing the Titanium Carbide / Nickel Interface Using 3D Atom Probe Tomography and Transmission Electron Microscopy

Quantitative Analysis of Grain Boundary Segregation in Oxides

Role of Anisotropic Interfacial Energy on Interface Populations in Metal-Ceramic Systems – A Monte Carlo Study

Size Dependent Properties of Interfaces

Strong Interaction at Interfaces between Nanosized Metal Particles and Single Crystal Oxides in Model Catalysts

Structural Investigation of Model Planar Perovskite-Supported Precious-Metal Catalysts

Structures of Low-Angle Grain Boundaries and Dopant Segregations in Alumina

TEM Cross Section Research of Pt Catalyst Nanoparticles on γ-Al2O3/NiAl Support

Thermal Transport Across a Thin Silica Dielectric Layer

Towards Microscopic Prediction of Macroscopic Properties through Atomic Resolution Microscopy and First-Principles Theory

**Ab Initio Modeling of Ba-O-Sc on W Cathode Materials (Previously scheduled in the Discovery and Optimization of Materials through Computational Design symposium on Wednesday at 10:00 AM)

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