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Details of Grant 

EPSRC Reference: GR/R85952/01
Title: Ultra-thin Film formation: New Theoretical Approaches and Application to Ceramics
Principal Investigator: Allan, Professor NL
Other Investigators:
Purton, Dr J Ashfold, Professor M
Researcher Co-Investigators:
Project Partners:
Oak Ridge National Laboratory
Department: Chemistry
Organisation: University of Bristol
Scheme: Standard Research (Pre-FEC)
Starts: 01 August 2002 Ends: 28 February 2006 Value (£): 222,063
EPSRC Research Topic Classifications:
Materials Synthesis & Growth
EPSRC Industrial Sector Classifications:
Chemicals Energy
Related Grants:
GR/R85969/01
Panel History:  
Summary on Grant Application Form
Our aim is to provide quantitative, atomic-level understanding of the growth of thin oxide films by a combination of theoretical modelling and experimental investigation. The essential problem in simulating thin films is the long timescale - existing methods fail to take into account that the deposition event is both a set of single events (on one timescale) and a complex process (the relaxation process after a deposition) on another, much shorter, timescale. We will develop two complementary methods; one combining kinetic Monte Carlo and molecular dynamics, the other employing hyperdynamics. These will be used both for direct comparison with experiment and as a tool to assess when simpler methods and models are adequate. An essential condition for success is the close interaction between theory and experiment. Part of this proposal is therefore an experimental study of the growth of zinc oxide using a wide variety of techniques. This will be combined with the theoretical studies to yield an understanding of the epitaxial growth and hence a better understanding of the factors controlling crystal quality, orientation and size. We will also investigate the epitaxial growth of oxides on oxides and perovskites on oxides, using data from collaborators at Oak Ridge. The problem of the evolution of interfaces will also provide insight into the earliest stages of solid state reactions and takes up the scale of atomistic simulations towards meso-scale modelling.
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Further Information:  
Organisation Website: http://www.bris.ac.uk