Systematic calculation of threshold displacement energies: Case study in rutile

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Systematic calculation of threshold displacement energies: Case study in rutile

A generalized and systematic method of calculating threshold displacement energies (Ed ) using molecular dynamics simulations has been developed and applied to rutile TiO2. Statistically representative results have been achieved through fine sampling of impact energy and trajectory for each atomic s...

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Bibliographic Details
Main Authors:	Robinson, Marc, Marks, Nigel, Whittle, K., Lumpkin, G.
Format:	Journal Article
Published:	American Physical Society 2012
Online Access:	http://hdl.handle.net/20.500.11937/43914

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