prof dorothy duffy
- Department of Physics & Astronomy
- Gower Street
- WC1E 6BT
- Professor of Physics
- Dept of Physics & Astronomy
- Faculty of Maths & Physical Sciences
1) Modelling radiation effects in materials, with a particular focus on the effects of excited electrons.
Recent highlights include:
a) The calculation of the time evolution of the diffraction peak intensity of a gold nanofilm induced by femtosecond laser irradiation. The results were compared with experimental measurements, by our Japanese collaborator) using ultrafast electron diffraction. The excellent agreement between calculations and experiment suggests the process is modelled accurately therefore we can obtain full atomistic detail of the structural transformation for a range of fluences. The overlap between the experimental and modelling time and length scales we achieve is unprecedented in this field.
b) The discovery of a solid-solid phase transition in W induced by electronic excitations. This was first predicted by ab inito calculations of phonons and confirmed by ab initio high electronic temperature MD. We subsequently developed an electronic temperature dependent interatomic potential to capture this effect in atomistic simulations.
2) Modelling biomineralization, organic inorganic interfaces, crystallization of minerals on organic substrates. Recent highlights include metadynamics simulations of calcite crystallization on self-assembled monolayers and modelling twinning deformation in calcite.
3) Atomistic modelling of stress in nanostructures: We developed a method for calculating the stress field from atomistic simulations of ionic crystals. We applied the method to titania nanoparticles and compared the results to the continuum Young-Laplace equation.
4) Modelling ferroelectrics: We use both classical molecular dynamics, with shell model force fields, and DFT to calculate the properties of domain walls in ferroelectric materials such as PTO and PZT. We examine the properties of domain walls and the effects of point defects on stability and electronic properties of the domain walls.
Contribution of electronic excitation to the structural evolution of ultrafast laser-irradiated tungsten nanofilms
Modelling the local atomic structure of molybdenum in nuclear waste glasses with ab initio molecular dynamics simulations
Deformation twinning and the role of amino acids and magnesium in calcite hardness from molecular simulation
1981DICDiploma of the Imperial CollegeImperial College of Science, Technology and Medicine
1981PhDDoctor of PhilosophyImperial College of Science, Technology and Medicine
1976BSc HonsBachelor of Science (Honours)University of Durham
I completed my PhD in the Condensed Matter theory group at Imperial College in 1981 and I then joined Reading University as a Post Doc funded by AEA Technology Harwell. During a successful collaboration with Harwell I helped to develop the first computer programs to model grain boundaries and interfaces in ionic crystals and I used the programs to calculate many interesting and unexpected properties of interfaces.
After a career break to raise my family I was awarded a Daphne Jackson fellowship at Reading University in 1996. During the fellowship I modelled the magnetic properties of supported metal nanoclusters. Since then I have applied modelling techniques to a diverse range of systems and processes, from wax inhibition at Warwick University to organic-inorganic interfaces at UCL. I am currently part of a large consortium (Hard Soft Interfaces; From Understanding to Engineering) aimed at understanding and exploiting biomineralisation processes. I develop methods for including the effects of excited electrons in radiation damage simulations for application to nuclear materials and nanotechnology. I was appointed as a lecturer at UCL in April 2005,promoted to Reader in 2009 and to Professor in 2015.