Project title: Thermodynamics of charge defects in ionic crystals.
Supervisors: Prof Mike Finnis, Prof George Jackson, Dr Amparo Galindo and Dr Andrew Haslam
The thermodynamics of charged defects are often treated within simulations using the dilute solution model. This holds only at low densities, but in certain systems, such as fuel cells, the concentrations of these defects far exceeds this limit. It is the aim of my work to develop a model which holds for larger concentrations of these defects by employing statistical-mechanical methods such as Monte Carlo techniques and classical density-functional theory. In this way I shall develop a description which bridges the atomic and continuum scales.
- Talk at NPL “Towards an efficient method of calculating free energies of charged systems” (December 2010)
- Talk at CPSE Informal Seminar “Towards an efficeint method of calculating free energies of charged systems” (January 2011)
- Talk at CMTH Informal Seminar “Towards an efficient method of calculating free energies of charged systems” (May 2011)
- Poster at 8th Liquid Matter Conference Vienna “Towards an efficient method of calculating free energies of charged systems” (September 2011)
- Talk at CDT cohort one mini conference (Sept 2011)
- Flash presentation at Multiscale Modelling and Measurement for Directed Assembly(September 2011)
- New methods for calculating the free energy of charged defects in solid electrolytes
Horton, R.M.; Haslam, A.J.; Galindo, A.; Jackson, G.; Finnis, M.W.
J. Phys.: Condens. Matter 25 395001 (2013)