Structure, Energetics, and Dynamics of Screw Dislocations in Even n‑Alkane Crystals

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 res...

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Published inThe journal of physical chemistry letters Vol. 7; no. 16; pp. 3112 - 3117
Main Authors Olson, Isabel A, Shtukenberg, Alexander G, Hakobyan, Gagik, Rohl, Andrew L, Raiteri, Paolo, Ward, Michael D, Kahr, Bart
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 18.08.2016
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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.
AbstractList 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.
Author Olson, Isabel A
Hakobyan, Gagik
Raiteri, Paolo
Ward, Michael D
Shtukenberg, Alexander G
Rohl, Andrew L
Kahr, Bart
AuthorAffiliation Curtin Institute for Computation and Department of Chemistry
Department of Chemistry and Molecular Design Institute
Graduate School of Advanced Science and Engineering (TWIns)
New York University
Waseda University
Curtin University
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Snippet Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet...
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Title Structure, Energetics, and Dynamics of Screw Dislocations in Even n‑Alkane Crystals
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