TY - JOUR
T1 - Eshelby untwisting
AU - Zhong, Xiaodi
AU - Zhou, Hengyu
AU - Li, Chao
AU - Shtukenberg, Alexander G.
AU - Ward, Michael D.
AU - Kahr, Bart
N1 - Funding Information:
This work was primarily supported by the New York University Materials Research Science and Engineering Center (MRSEC) program of the US National Science Foundation under award DMR-1420073. Funding was also provided by DMR-2003968. Thanks are extended to our friends at Curtin University, Perth, Professors Andrew Rohl, Paolo Raiteri, and Julian Gale for sage advice on methodologies. The idea for the study was conceived by B. K., A. G. S., and M. D. W. X. Z., H. Z., and C. L. performed the M. D. simulation. All authors contributed to the analysis of the data. The manuscript was written by H. Z., X. Z., M. D. W., A. G. S., and B. K.
Publisher Copyright:
© The Royal Society of Chemistry 2021.
PY - 2021/6/7
Y1 - 2021/6/7
N2 - The concept of Eshelby untwisting, the effect of an axial screw dislocation driving an intrinsically twisted nanocrystal towards a straighter configuration more consistent with long-range translational symmetry, is introduced here. Force-field simulations of nanorods built from the enantiomorphous (space groups,P3121 andP3221) crystal structures of benzil (C6H5-C(O)-C(O)-C6H5) were previously shown to twist in opposite directions, even in the absence of dislocations. Here, both right- and left-handed screw dislocations were introduced into benzil nanorodsin silico. For rods built from theP3221 enantiomorph, dislocations with negative Burgers vectors increased the right-handed twisting already present in the intrinsically twisted structures without dislocations, whereas dislocations with positive Burgers vectors drove the twisted structure back towards a straight configuration, untwisting. In the dynamic simulations, theP3221 helicoid endowed with a positive Burgers vector ultimately twisted back through the straight configuration, until a helicoid of opposite sense from that of the starting structure, was obtained. The bearing of these observations on the propensity of small crystals to adopt non-polyhedral morphologies is discussed.
AB - The concept of Eshelby untwisting, the effect of an axial screw dislocation driving an intrinsically twisted nanocrystal towards a straighter configuration more consistent with long-range translational symmetry, is introduced here. Force-field simulations of nanorods built from the enantiomorphous (space groups,P3121 andP3221) crystal structures of benzil (C6H5-C(O)-C(O)-C6H5) were previously shown to twist in opposite directions, even in the absence of dislocations. Here, both right- and left-handed screw dislocations were introduced into benzil nanorodsin silico. For rods built from theP3221 enantiomorph, dislocations with negative Burgers vectors increased the right-handed twisting already present in the intrinsically twisted structures without dislocations, whereas dislocations with positive Burgers vectors drove the twisted structure back towards a straight configuration, untwisting. In the dynamic simulations, theP3221 helicoid endowed with a positive Burgers vector ultimately twisted back through the straight configuration, until a helicoid of opposite sense from that of the starting structure, was obtained. The bearing of these observations on the propensity of small crystals to adopt non-polyhedral morphologies is discussed.
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U2 - 10.1039/d1cc01431e
DO - 10.1039/d1cc01431e
M3 - Article
C2 - 33960341
AN - SCOPUS:85107454401
SN - 1359-7345
VL - 57
SP - 5538
EP - 5541
JO - Chemical Communications
JF - Chemical Communications
IS - 45
ER -