Computational Materials Group at University of Wisconsin-Madison

Current Research Highlight

Research Project	Student	Advisor
Spin Transitions and Thermodynamics of Lower Mantle Materials	Amy Bengtson	Dane Morgan
Tunneling Magnetoresistance in (Co_1-x,Fe_x) Electrode Magentic Tunnel Junctions	Amy Bengtson	Dane Morgan
Kinetic Modeling of Platinum Surface Area Loss in PEMFCs	Ted Holby	Dane Morgan
Irradiation Damage Study of nc-SiC with Molecular Dynamics Cascade Simulations	Paul Kamenski	Izabela Szlufarska Dane Morgan
Multi-scale Computational Model of Fission Product Transport in Silicon Carbide	Sarah Khalil David Shrader	Izabela Szlufarska Dane Morgan
Ab initio Studies of Solid Oxide Fuel Cell Materials	Yueh-Lin Lee	Dane Morgan
Ab initio Tribology Study of Silicon Carbide Surfaces	Yun Liu	Izabela Szlufarska
Massively Parallel Molecular Dynamics Simulations of Tribology of Nanocrystalline SiC	Maneesh Mishra	Izabela Szlufarska
Tribology and Contact Mechanics of Diamond-related Materials	Yifei Mo	Izabela Szlufarska
Ab Initio Study of Ferrihydrite and Related Iron-oxyhydroxide Polymorphs	Nathan Pinney	Dane Morgan
Ab initio Based Thermokinetic Modeling of Point Defect Diffusion in Fe-Ni-Cr Alloys	Julie Tucker	Dane Morgan Todd Allen
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

Research Fields

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