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Projects: Projects for Investigator
Reference Number EP/C517814/1
Title Computer Simulation Studies Of Radiation Damage Stability (Fission-Track Annealing) and He Diffusion In Apatite Materials
Status Completed
Energy Categories Nuclear Fission and Fusion(Nuclear Fission, Nuclear supporting technologies) 10%;
Not Energy Related 90%;
Research Types Basic and strategic applied research 100%
Science and Technology Fields PHYSICAL SCIENCES AND MATHEMATICS (Chemistry) 35%;
PHYSICAL SCIENCES AND MATHEMATICS (Computer Science and Informatics) 30%;
ENVIRONMENTAL SCIENCES (Earth Systems and Environmental Sciences) 35%;
UKERC Cross Cutting Characterisation Not Cross-cutting 100%
Principal Investigator Dr NH De Leeuw
No email address given
Chemistry
University College London
Award Type Standard
Funding Source EPSRC
Start Date 01 April 2006
End Date 31 March 2009
Duration 36 months
Total Grant Value £205,266
Industrial Sectors Manufacturing
Region London
Programme Physical Sciences
 
Investigators Principal Investigator Dr NH De Leeuw , Chemistry, University College London (99.998%)
  Other Investigator Dr T Hurford , Earth Sciences, University College London (0.001%)
Dr JA (John ) Purton , CSE/Computational Chemistry Group, STFC (Science & Technology Facilities Council) (0.001%)
Web Site
Objectives
Abstract The stability of radiation damage and the diffusion of gas in natural and synthetic calcium phosphate (apatite) is of major importance to environmental, geoscience and engineering problems, including nuclear waste storage. Deciphering the thermal histories of Earth's upper crustal rocks is an essential requirement for understanding geodynamic processes, long-term landscape evolution and in assessing hydrocarbon maturity in sedimentary basins. Key methods in thermal history reconstruction utilise apatite, measuring the accumulation and stability of nuclear radiation damage (fission-tracks FT) and of radiogenic helium - (U-Th)/He chronometry. Interpretation of sample data requires precise knowledge of the stability of the tracks and helium at elevated temperatures which at present is derived from empirical measurement of the fractional track shortening (annealing) or helium loss under different time - temperature conditions. Varying substitutions in the calcium phosphate (apatite) lattice produce differences in the FT stability and gas diffusion.This project will employ a parallel approach developing and employing a range of complementary computational methods to investigate radiation damage and gas diffusion in calcium phosphate materials, where the key issues are:The development of models for the interaction of impurity cations and anions, substituted in the calcium phosphate lattice;Modelling of He diffusion in the pure and defective lattice;Simulation of the processes of generation and annealing of nuclear fission tracks in different apatite structures. The outcome of the project wi4 be an improved and detailed understanding on the atomic scale of the influence of composition on the formation and stability of nuclear fission tracks and the diffusion of helium in apatite, an approach which can be applied subsequently to study damage and diffusion in increasingly complex materials
Publications (none)
Final Report (none)
Added to Database 20/06/07