Issue 13, 2023

An atomistic mechanism for elasto-plastic bending in molecular crystals


Mechanically flexible single crystals of molecular materials offer potential for a multitude of new directions in advanced materials design. Before the full potential of such materials can be exploited, insight into their mechanisms of action must be better understood. Such insight can be only obtained through synergistic use of advanced experimentation and simulation. We herein report the first detailed mechanistic study of elasto-plastic flexibility in a molecular solid. An atomistic origin for this mechanical behaviour is proposed through a combination of atomic force microscopy, μ-focus synchrotron X-ray diffraction, Raman spectroscopy, ab initio simulation, and computed elastic tensors. Our findings suggest that elastic and plastic bending are intimately linked and result from extensions of the same molecular deformations. The proposed mechanism bridges the gap between contested mechanisms, suggesting its applicability as a general mechanism for elastic and plastic bending in organic molecular crystals.

Graphical abstract: An atomistic mechanism for elasto-plastic bending in molecular crystals

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Article information

Article type
Edge Article
24 Nov 2022
10 Feb 2023
First published
13 Feb 2023
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2023,14, 3441-3450

An atomistic mechanism for elasto-plastic bending in molecular crystals

B. Bhattacharya, A. A. L. Michalchuk, D. Silbernagl, N. Yasuda, T. Feiler, H. Sturm and F. Emmerling, Chem. Sci., 2023, 14, 3441 DOI: 10.1039/D2SC06470G

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