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

IA Olson and AG Shtukenberg and G Hakobyan and AL Rohl and P Raiteri and MD Ward and B Kahr, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3112-3117 (2016).

DOI: 10.1021/acs.jpclett.6b01459

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.

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