Computer simulation and topological modeling of radiation effects in zircon

The purpose of this study is to understand on atomic level the structural response of zircon (ZrSiO4) to irradiation using molecular dynamics (MD) computer simulations, and to develop topological models that can describe these structural changes. Topological signatures, encoded using the concepts of primitive-rings and local clusters, were developed and used to differentiate crystalline and non-crystalline atoms in various zircon structures. Since primitive-rings and local clusters are general concepts applicable to all materials, and the algorithms to systematically identify them are well-established, topological signatures based on them are easy to implement and the method of topological signatures is applicable to all structures. The method of topological signatures is better than the Wigner-Seitz cell method, which depends on the original crystalline reference grid that is unusable in heavily damaged structures or regions; it is also better than those methods based only on local structures limited to first coordination shell, since one can decide whether or not to include ring contents of large rings into the topological signatures, effectively controlling the range of the topological signatures. The early-stage evolution of non-crystalline disorder and the subsequent recrystallization in zircon collision cascade simulations were successfully modeled by using the topological signatures to identify non-crystalline atoms. Simply using the number of displaced atoms was unable to correctly show the initial peak of structural damage followed by the subsequent annealing stage. Using the topological signatures, amorphization within a single collision cascade was observed in zircon.

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Nuclear Science and Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2006

Author dc:creator

• Zhang, Yi

Advisor dc:contributor.advisor

• Linn W. Hobbs.

• Nuclear Science and Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/41587

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/41587