TY - JOUR A1 - Feiler, Torvid A1 - Yasuda, N. A1 - Michalchuk, Adam A1 - Emmerling, Franziska A1 - Bhattacharya, Biswajit T1 - Mechanistic Investigation of an Elastically Flexible Organic Crystal JF - Crystal Growth & Design N2 - Mechanical flexibility in molecular crystals is a fascinating behavior with potential for developing advanced technologies. However, the phenomenon of mechanical bending is poorly understood. We explore for the first time the atomistic origin of elastic bending in a single component organic crystal using a combination of μ-focus synchrotron X-ray diffraction and ab initio simulation. KW - Flexible crystals KW - DFT calculation KW - Bending mechanism PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-581949 DO - https://doi.org/10.1021/acs.cgd.3c00473 SN - 1528-7483 VL - 23 IS - 9 SP - 6244 EP - 6249 PB - ACS Publications AN - OPUS4-58194 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - 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 JF - 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. KW - Mechanical property KW - Mechanical flexibility KW - Organic crystal PY - 2023 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-577722 DO - https://doi.org/10.1039/D2SC06470G SN - 2041-6520 VL - 14 IS - 13 SP - 3441 EP - 3450 PB - Royal Society of Chemisty (RSC) CY - London/Cambridge AN - OPUS4-57772 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -