Show simple item record

dc.contributor.authorOlson, I.
dc.contributor.authorShtukenberg, A.
dc.contributor.authorHakobyan, G.
dc.contributor.authorRohl, Andrew
dc.contributor.authorRaiteri, Paolo
dc.contributor.authorWard, M.
dc.contributor.authorKahr, B.
dc.date.accessioned2017-01-30T14:38:49Z
dc.date.available2017-01-30T14:38:49Z
dc.date.created2016-08-07T19:30:51Z
dc.date.issued2016
dc.identifier.citationOlson, I. and Shtukenberg, A. and Hakobyan, G. and Rohl, A. and Raiteri, P. and Ward, M. and Kahr, B. 2016. Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals. The Journal of Physical Chemistry Letters. 7 (16): pp. 3112-3117.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/40005
dc.identifier.doi10.1021/acs.jpclett.6b01459
dc.description.abstract

Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet their structures and energies in molecular crystals remain ill-defined. To illustrate the structural chemistry of screw dislocations that are responsible for plasticity in organic crystals and upon which the organic electronics and pharmaceutical industries depend, molecular dynamics was used to examine heterochiral dislocation pairs with Burgers vectors along [001] in n-hexane, n-octane, and n-decane crystals. The cores were anisotropic and elongated in the (110) slip plane, with significant local changes in molecular position, orientation, conformation, and energy. This detailed atomic level picture produced a distribution of strain consistent with linear elastic theory, giving confidence in the simulations. Dislocations with doubled Burgers vectors split into pairs with elementary displacements. These results suggest a pathway to understanding the mechanical properties and failure associated with elastic and plastic deformation in soft crystals.

dc.publisherAmerican Chemical Society
dc.titleStructure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals
dc.typeJournal Article
dcterms.source.startPage3112
dcterms.source.endPage3117
dcterms.source.titleThe Journal of Physical Chemistry Letters
curtin.note

This research was supported under Australian Research Council grants FT130100463 and DP140101776

curtin.departmentNanochemistry Research Institute
curtin.accessStatusOpen access


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record