- Understanding the role of impurities in the strength of Ni-based superalloys, e.g. how does Rh raise their yield stress?
- The theory and calculation of point defect energies and concentrations, especially in alumina and titania; this combines large density-functional calculations with atomistic thermodynamics.
Dislocations and grain boundaries in alumina, what is their structure and how do they control processing and properties?
- Theory of space charges at interfaces, classical and atomistic: the task is to provide a fundamental understanding of why charge separation occurs and what controls its spatial extent around, e.g., grain boundaries.
- Electronic structure and properties of La(Sr)Co(Mn,Fe)O3 with a view to applications in solid oxide fuel cells.
- Simulation of the liquid-solid interface, calculation of the interfacial free energy; the long-term goal is to develop new methods for use in real alloys.
- The role of impurities in the shape-memory effect of NiTi; how might we control the transition temperature for this alloy?
- The structure and properties of interfaces between oxides; what is the mechanism and relative magnitude of conduction?
Fuel Cells, Shape-Memory Alloys, Alumina, NiAl, NiTi, Strontium Titanate, Titanium Oxides, Zirconia, Grain Boundaries, Interfaces, Melting Properties, Point Defects, Space Charge, Superalloys, Free Energy, Metadynamics, Poisson-Boltzmann Theory, Superalloys, Free Energy