TY - JOUR A1 - Bhattacharya, Biswajit A1 - Michalchuk, Adam A. L. A1 - Silbernagl, Dorothee A1 - Yasuda, N. A1 - Feiler, Torvid A1 - Sturm, Heinz A1 - Emmerling, Franziska T1 - An atomistic mechanism for elasto-plastic bending in molecular crystals T2 - Chemical Science N2 - 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. PB - Royal Society of Chemisty (RSC) CY - London/Cambridge KW - Mechanical property KW - Mechanical flexibility KW - Organic crystal PY - 2023 UR - https://opus4.kobv.de/opus4-bam/frontdoor/index/index/docId/57772 AN - OPUS4-57772 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-577722 SN - 2041-6520 VL - 14 IS - 13 SP - 3441 EP - 3450 AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany