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Meeting Materials Science & Technology 2009
Symposium Characterization and Modeling of Ceramic-Ceramic and Metal-Ceramic Interfaces
Presentation Title Role of Anisotropic Interfacial Energy on Interface Populations in Metal-Ceramic Systems – A Monte Carlo Study
Author(s) Debashis Kar, Anthony D Rollett, Gregory S Rohrer
On-Site Speaker (Planned) Debashis Kar
Abstract Scope In metal-ceramic systems, the metallic binder preferentially wets some ceramic interfaces, and the metal-ceramic interfaces are faceted, indicating significant anisotropy in homophase and heterophase interface energy. A two-dimensional Monte Carlo model is used to study the effect of anisotropic interface energy on interface populations. Grain boundaries and heterophase interfaces can be parameterized in a five-dimensional space, based on misorientation and boundary inclination. The main difference between homophase and heterophase interfaces is that switching symmetry only applies to grain boundaries - so the orientation space needed for heterophase interfaces is twice that of homophase interfaces. The interface energy is defined as an anisotropic function dependent on boundary inclination alone. Methods to determine interface inclinations in digital microstructures, using either a centre of mass approach or a dual-grid approach are discussed. Evolving from an initial random distribution of interfaces, the interface character distribution is correlated to anisotropic interface energy.
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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