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Research Project

Personnel

Advisor

• Ab initio Based Thermokinetic Modeling of Point Defect Diffusion and Radiation Induced Segregation in Fe-Ni-Cr Alloys

Leland Barnard,

Samrat Choudhury,

Julie Tucker

Dane Morgan

Todd Allen

• Tunneling Magnetoresistance in (Co_1-x,Fe_x) Electrode Magentic Tunnel Junctions

Amy Bengtson

Dane Morgan

• Modeling of Catalyst Surface Area Loss in PEMFC Cathodes

Ted Holby

Dane Morgan

• Irradiation Damage Study of nc-SiC with Molecular Dynamics Cascade Simulations

Paul Kamenski

Izabela Szlufarska

Dane Morgan

• Fission Product Release in TRISO nuclear fuels

Sarah Khalil, David Shrader,

Andrew J. Heim,

Sungtae Kim,

 Alejandro Londono

Izabela Szlufarska

Dane Morgan

• Ab initio Studies of Solid Oxide Fuel Cell Cathode Materials

Yueh-Lin Lee,

Milind Gadre,

Shih-kang Lin,

et al.

Dane Morgan

• Competition between strain and chemistry effects on adhesion of Si and SiC

Yun Liu

Izabela Szlufarska

• Wear of Nanocrystalline SiC: Massively Parallel Molecular Dynamics Simulations

Maneesh Mishra

Izabela Szlufarska

• Possibility of High Pressure Transformation during Nanoindentation of SiC

Maneesh Mishra

Izabela Szlufarska

• Friction Laws at the Nanoscale

Yifei Mo

Izabela Szlufarska

• Density Functional Theory Study of Ferrihydrite and Related Fe-oxyhydroxides

Nathan Pinney

Dane Morgan

• Characterization of Impurity / Point Defect Complexes in ZnO

Brian Puchala

Dane Morgan

• Spin Transitions and Thermodynamics of Lower Mantle Materials

Saumitra Saha,

Amy Bengtson

Dane Morgan

• Thermodynamic Modeling of Sacrificial Al Anodes for Cathodic Protection of Steel

Anshuman Sharma

Dane Morgan

• Molecular Basis for Viscoelastic Response of Nano-Mechanical Biosensors

Kai Huang

Izabela Szlufarska

• Determining Diffusion Constants of Point Defects in Alloys

Ben Swoboda

Dane Morgan

• Role of grain size and grain boundaries on irradiation defect production in nanocrystalline SiC

Narasimhan Swaminathan

Izabela Szlufarska

Dane Morgan

• Ab initio study of the effects of thin CsI coatings on the work function of graphite cathodes

Vasilios Vlahos

Dane Morgan

John H. Booske

• Joint molecular dynamics and powder diffraction studies on processing-structure relations in nano-SiC ceramics

Marcin Wojdyr

Izabela Szlufarska

• Energetics and structures of grain boundaries in SiC

Marcin Wojdyr

Izabela Szlufarska

Multi-scale Processes in Nanoscale Devices

Mechanical Properties of Ceramics

·         Ultrathin silicon membranes for nanoscale electrical and mechanical devices

·         Boron doped silicon for advanced computer chips

·         Thermokinetics of battery and fuel cell electrodes

·         Amorphous ceramics, nanocrystalline composites

·         Nanoindentation, Nanotribology

·         Silicon carbide, nanocrystalline diamond

·         Strained silicon dislocation properties

Thermokinetics of Multicomponent Systems

Data Mining

·         Spin transition ceramics

·         Earth mantle materials

·         Oxygen transport in multifunctional oxides

·         Radiation damage in intermetallics

·         De novo protein design

·         Mining data for crystal structure prediction

·         Visualization and analysis of large scientific data sets

Many-body quantum mechanics

Nuclear Materials

·         Optical and transport properties of low-dimensional systems

·         Quantum Hall Effect

·         Correlated electron approaches (LDA+U techniques)

·         Radiation Damage in nanostructures

·         Radiation induced segregation in steels

·         Fission product release in TRISO coated fuels