Radiation damage in the bulk and at the surface.

Trachenko, K. and Dove, M. T. and Salje, E. K. H. and Todorov, I. and Smith, W. W. and Pruneda, J. M. and Artacho, E. (2005) Radiation damage in the bulk and at the surface. Molecular Simulation, 31. pp. 355-359. DOI https://doi.org/10.1080/08927020500066825

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The UK environmental e-science initiative supports the development and modification of simulation tools used to study radiation damage effects. We discuss the development and modification to the DL_POLY molecular dynamics (MD) code. Using the newly developed tools, we study the effects of radiation damage related to the safe encapsulation of highly radioactive materials, including nuclear waste. We address the possible differences between the radiation damage in the bulk and at the surface of a material, and perform MD simulations of energetic events in zircon structure.We find that in the case of readily amorphizable material, the formation of a stable alternative covalent network reduces the possible effect of the surface on the damaged structure.

Item Type: Article
Uncontrolled Keywords: 2005 AREP IA46 IA48 2005 P
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Molecular Simulation
Volume: 31
Page Range: pp. 355-359
Identification Number: https://doi.org/10.1080/08927020500066825
Depositing User: Sarah Humbert
Date Deposited: 16 Aug 2010 12:31
Last Modified: 23 Jul 2013 09:59
URI: http://eprints.esc.cam.ac.uk/id/eprint/1847

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