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dc.contributor.authorRobinson, Marc
dc.contributor.authorMarks, Nigel
dc.contributor.authorLumpkin, G.
dc.date.accessioned2017-01-30T11:41:13Z
dc.date.available2017-01-30T11:41:13Z
dc.date.created2013-01-08T20:00:28Z
dc.date.issued2012
dc.identifier.citationRobinson, M. and Marks, N.A. and Lumpkin, G.R. 2012. Sensitivity of the threshold displacement energy to temperature and time. Physical Review B. 86 (13): 134105.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/14051
dc.identifier.doi10.1103/PhysRevB.86.134105
dc.description.abstract

The impact of temperature and time scale on the threshold displacement energy (Ed ) has been investigated using molecular dynamics simulation. Employing a systematic approach to simulating low energy displacement cascades, defect formation probability has been quantified and precise values of Ed have been calculated at temperatures of 50, 300, 750, and 1200 K. In application to rutile TiO2, the thermal activation of Frenkel pairs at elevated temperatures is found to significantly reduce defect formation probability and cause an increase in the oxygen value of Ed . Relating the high-temperature, picosecond simulations to experimental measurement conditions, we find that thermally activated processes are responsible for discrepancies in values of Ed reported by various techniques. This work establishes that Ed is not an intrinsic material property but depends on the conditions in which it is measured and the context in which it is to be used.

dc.publisherAmerican Physical Society
dc.titleSensitivity of the threshold displacement energy to temperature and time
dc.typeJournal Article
dcterms.source.volume86
dcterms.source.startPage134105
dcterms.source.endPage134105
dcterms.source.issn10980121
dcterms.source.titlePhysical Review B
curtin.note

Copyright © 2012 American Physical Society

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curtin.accessStatusFulltext not available


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