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Meeting Materials Science & Technology 2009
Symposium Characterization and Modeling of Ceramic-Ceramic and Metal-Ceramic Interfaces
Presentation Title Towards Microscopic Prediction of Macroscopic Properties through Atomic Resolution Microscopy and First-Principles Theory
Author(s) Stephen Pennycook, Juan-Carlos Idrobo, Weronika Walkosz, Robert Klie, Serdar Ogut, Albina Borisevich, Paul Becher, Mark Oxley, Sokrates Pantelides, Biljana Mikijelj
On-Site Speaker (Planned) Stephen Pennycook
Abstract Scope The widespread use of silicon nitride ceramics at high temperatures and pressures has been limited by its intrinsic brittleness. Empirically, however, it is known that the fracture toughness of silicon nitride can be enhanced by adding sintering additives, in particular rare-earth oxides, which promote a whisker-like microstructure. With aberration corrected electron microscopy and energy loss spectroscopy it is now possible to image individual rare earth sites in intergranular films and probe their local chemical environment. Results can be compared directly to first-principles total energy calculations and image simulations to begin to provide an atomic-level understanding of the complex factors that determine macroscopic mechanical properties.
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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