The effect of STW defects on the mechanical properties and fracture toughness of pristine and hydrogenated graphene

文献情報

出版日 2017-05-31

DOI 10.1039/C7CP02366A

インパクトファクター 3.676

著者

Akarsh Verma, Avinash Parashar

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要旨

Graphene is emerging as a versatile material with a diverse field of applications. Synthesis techniques for graphene introduce several topological defects such as vacancies, dislocations and Stone–Thrower–Wales (STW) defects. Among them STW defects are generated without deleting any atom from the lattice position, but are introduced by rotating single C–C bonds. In this article, molecular dynamics based simulations have been performed to study the effect of STW defects on the fracture toughness of pristine graphene as well as graphene with crack edges passivated with hydrogen atoms. STW defects help in generating out of plane displacement in conjunction with redistribution of stress around the crack edges that can be used to improve the fracture toughness of brittle graphene. An overall improvement in the fracture toughness of pristine graphene as well as graphene containing hydrogen at the crack edges was predicted in this work.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.