Ab initio predictions of graphite-like phase with anomalous grain boundaries and flexoelectricity from collapsed carbon nanotubes

Chongze Hu, Andrei Dernov, Hao Xu, Grigorii Drozdov, Traian Dumitricǎ

Research output: Contribution to journalArticlepeer-review

Abstract

Although large-radius carbon nanotubes (CNTs) are now available in macroscopic quantities, little is known about their condensed phase. Large-scale density functional theory calculations predict a low energy phase in which the same-diameter "dog-bone"collapsed CNTs form a graphite-like phase with complex, anomalous grain boundaries (GBs). The excess GB volume does not prevent the strong van der Waals coupling of the flattened CNT sides into AB stacking. The associated GB energetics is dominated by the van der Waals energy penalty and high curvature bending of the loop CNT edges, which exhibit reactivity and flexoelectricity. The large density and superior mechanical rigidity of the proposed microstructural organization as well as the GB flexoelectricity are desirable properties for developing ultra-strong composites based on large-radius CNTs.

Original languageEnglish (US)
Article number0038666
JournalJournal of Chemical Physics
Volume154
Issue number4
DOIs
StatePublished - Jan 28 2021
Externally publishedYes

Bibliographical note

Funding Information:
We acknowledge useful discussions with Warren Knoff. This work was supported by the Institute for Ultra-Strong Composites by Computational Design NASA (Grant No. NNX17AJ32G). Computational resources were provided by the Minnesota Supercomputing Institute. Sandia National Laboratories is a multi-mission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under Contract No. DE-NA0003525. This paper describes objective technical results and analysis. Any subjective views or opinions that might be expressed in this paper do not necessarily represent the views of the U.S. Department of Energy or the United States Government.

Publisher Copyright:
© 2021 Author(s).

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