| Extended graphynes: simple scaling laws for stiffness, strength and fracture. | |
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MedLine Citation:
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PMID: 23142928 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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The mono-atomistic structure and chemical stability of graphene provides a promising platform to design a host of novel graphene-like materials. Using full atomistic first-principles based ReaxFF molecular dynamics, here we perform a systematic comparative study of the stability, structural and mechanical properties of graphynes - a variation of the sp(2) carbon motif wherein the characteristic hexagons of graphene are linked by sp(1) acetylene (single- and triple-bond) carbyne-like chains. The introduction of acetylene links introduces an effective penalty in terms of stability, elastic modulus (i.e., stiffness), and failure strength, which can be predicted as a function of acetylene repeats, or, equivalently, lattice spacing. We quantify the mechanical properties of experimental accessible graphdiyne, with a modulus on the order of 470 to 580 GPa and a ultimate strength on the order of 36 GPa to 46 GPa (direction dependent). We derive general scaling laws for the cumulative effects of additional acetylene repeats, formulated through a simple discrete spring-network framework, allowing extrapolation of mechanical performance to highly extended graphyne structures. Onset of local tensile buckling results in a transitional regime characterized by a severe reduction of strength (ultimate stress), providing a new basis for scaling extended structures. Simple fracture simulations support the scaling functions, while uncovering a "two-tier" failure mode for extended graphynes, wherein structural realignment facilitates stress transfer beyond initial failure. Finally, the specific modulus and strength (normalized by areal density) is found to be near-constant, suggesting applications for light-weight, yet structurally robust molecular components. |
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Authors:
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Steven W Cranford; Dieter B Brommer; Markus J Buehler |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-11-12 |
Journal Detail:
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Title: Nanoscale Volume: - ISSN: 2040-3372 ISO Abbreviation: Nanoscale Publication Date: 2012 Nov |
Date Detail:
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Created Date: 2012-11-12 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101525249 Medline TA: Nanoscale Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Center for Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, USA. mbuehler@MIT.EDU. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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