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

Duc Tam Ho; Udo Schwingenschlögl

doi:10.1016/j.eml.2021.101357

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

Duc Tam Ho, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

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.

Original language	English (US)
Pages (from-to)	101357
Journal	Extreme Mechanics Letters
Volume	47
DOIs	https://doi.org/10.1016/j.eml.2021.101357
State	Published - Jun 2 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-11-21
Acknowledgements: 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.

ASJC Scopus subject areas

Engineering (miscellaneous)
Mechanics of Materials
Bioengineering
Chemical Engineering (miscellaneous)
Mechanical Engineering

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10.1016/j.eml.2021.101357

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title = "Designing graphene origami structures with a giant isotropic negative coefficient of thermal expansion",

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.",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2021-11-21 Acknowledgements: 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.

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N2 - 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.

AB - 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.

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ER -

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

Abstract

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