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    Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion

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    Type
    Article
    Authors
    Ho, Duc Tam
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2021-06-02
    Online Publication Date
    2021-06-02
    Print Publication Date
    2021-08
    Embargo End Date
    2022-12-02
    Submitted Date
    2021-02-15
    Permanent link to this record
    http://hdl.handle.net/10754/669358
    
    Metadata
    Show full item record
    Abstract
    Materials with an isotropic negative coefficient of thermal expansion (CTE) of the order of K−1 are rare, and almost all of them are porous. Using molecular dynamics simulations, we show that graphene origami structures obtained by pattern-based hydrogenation can exhibit a negative CTE. The magnitude and anisotropy of the CTE can be controlled by parameters of the pattern-based hydrogenation that determine the stiffness and Poisson ratio, respectively. We achieve an isotropic CTE of K−1, which is an enhancement by three orders of magnitude as compared to reports for other graphene-based structures and comes close to the record of all known materials.
    Citation
    Ho, D. T., & Schwingenschlögl, U. (2021). Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion. Extreme Mechanics Letters, 47, 101357. doi:10.1016/j.eml.2021.101357
    Sponsors
    The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST), Saudi Arabia . This work used computational resources of the Supercomputing Laboratory at KAUST.
    Publisher
    Elsevier BV
    Journal
    Extreme Mechanics Letters
    DOI
    10.1016/j.eml.2021.101357
    Additional Links
    https://linkinghub.elsevier.com/retrieve/pii/S2352431621001097
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.eml.2021.101357
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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