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DOE OSTI · 3003353

Strain release through hydrogen bond–mediated layer twisting

Zheng, Qi [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)] (ORCID:0000000275305103)·Li, Boyang [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:000000023154329X)·Liu, Sizhan [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000273162356)·Cao, Chuntian [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000347537334)·Rimsza, Jessica M. [Sandia National Laboratories (SNL), Albuquerque, NM (United States)] (ORCID:000000030492852X)·Zhang, Qiubo [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000216499876)·Bai, Jianming [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)] (ORCID:0000000205752987)·Chang, Chun [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000198059067)·Wang, Jiawei [University of California, Berkeley, CA (United States)] (ORCID:0000000179947253)·Liang, Chengyao [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Mao, Haiyan [University of California, Berkeley, CA (United States); Stanford University, CA (United States)]·Carbone, Matthew R. [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000251819513)·Lu, Deyu [Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)] (ORCID:0000000343516085)·Pyatina, Tatiana [Brookhaven National Laboratory (BNL), Upton, NY (United States)]·Zheng, Haimei [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)] (ORCID:0000000338134170)
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Abstract

Strain engineering, enabling the precise control over structure and functional properties, is a key strategy for the design of advanced materials. However, the mechanisms governing strain evolution and release at the nanoscale remain largely unexplored. In this study, we leverage in situ heating transmission electron microscopy and synchrotron x-ray spectroscopy to investigate the strain relaxation pathways of boehmite (γ-AlOOH) at 575 kelvin by revealing real-time structural dynamics. Through tracking the moiré pattern evolution, we identify distinct strain release mechanisms, including layer twisting, defect formation, and domain restructuring. Our neural network potential calculations reveal that energy fluctuations at small twist angles are dominated by an interference-like interaction modulation of hydrogen bonds between boehmite interlayers, with metastable twisted structures corresponding to local minima of the potential energy landscape. This work establishes a previously unidentified paradigm of two-dimensional layer twisting mediated by hydrogen bonding, offering insights into strain-driven transformation mechanisms, and thus may have broad implications for strain in material and earth sciences.

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36 MATERIALS SCIENCE

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Zheng, Qi [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)] (ORCID:0000000275305103), Li, Boyang [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:000000023154329X), Liu, Sizhan [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000273162356), Cao, Chuntian [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000347537334), Rimsza, Jessica M. [Sandia National Laboratories (SNL), Albuquerque, NM (United States)] (ORCID:000000030492852X), Zhang, Qiubo [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000216499876), Bai, Jianming [Brookhaven National Laboratory (BNL), Upton, NY (United States). National Synchrotron Light Source II (NSLS-II)] (ORCID:0000000205752987), Chang, Chun [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000198059067), Wang, Jiawei [University of California, Berkeley, CA (United States)] (ORCID:0000000179947253), Liang, Chengyao [University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Mao, Haiyan [University of California, Berkeley, CA (United States); Stanford University, CA (United States)], Carbone, Matthew R. [Brookhaven National Laboratory (BNL), Upton, NY (United States)] (ORCID:0000000251819513), Lu, Deyu [Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)] (ORCID:0000000343516085), Pyatina, Tatiana [Brookhaven National Laboratory (BNL), Upton, NY (United States)], Zheng, Haimei [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); University of California, Berkeley, CA (United States)] (ORCID:0000000338134170). 2025-10-31. Strain release through hydrogen bond–mediated layer twisting. https://doi.org/10.1126/sciadv.ady6869

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