Journal
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
Volume 266, Issue 12-13, Pages 2665-2670Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.nimb.2008.03.098
Keywords
titania; polymorph; radiation damage; molecular dynamics; thermal spike
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Molecular dynamics simulations are used to study amorphisation resistance in the rutile, brookite and anatase polymorphs of titania. As an alternative to the traditional large-scale cascade calculation, small thermal spike simulations are used to quantify recrystallisation on the picosecond scale. In agreement with experiment, the thermal spikes in rutile recover completely (within 5 ps), remain largely intact in anatase, while brookite exhibits intermediate behaviour. Analysis of the annealing response shows that the thermal spike approach captures much of the cascade physics at a fraction of the computational cost, and in doing so provide insight into the radiation response process. (c) 2008 Elsevier B.V. All rights reserved.
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