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  Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene

Huang, L., Cao, T., Gong, P., & Zeng, Z. (2014). Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene. Solid State Communications, 190, 5-9. doi:10.1016/j.ssc.2014.04.002.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-D39C-1 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-D39D-0
Genre: Journal Article

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 Creators:
Huang, Liangfeng1, 2, Author              
Cao, Tengfei2, Author              
Gong, Penglai2, Author              
Zeng, Zhi2, 3, Author              
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China, persistent22              
3University of Science and Technology of China, Hefei 230026, China, persistent22              

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Free keywords: Carrier mobility; Elasticity; Graphene; Thermodynamics, Anharmonicities; Density functionals; Isotope effect; Isotopic independence; Kinetic stability; Phonon dispersions; Temperature dependence; Thermal transport, Isotopes
 Abstract: Materials with Invar (Elinvar) property have a negligible temperature dependence in lattice constant (elasticity), and both pristine and hydrogenated graphene possess these two superior properties. The isotope effects on the vibrational, Invar, and Elinvar properties of them are studied using density-functional simulation. The increase in mass not only lowers the vibrational frequencies of (hydrogenated) graphene, but also influences the inter-atom and inter-branch hybridizations in hydrogenated graphene. However, the Invar and Elinvar properties have a negligible isotopic dependence, and the underlying mechanism is revealed by analyzing the isotope effects on phonon dispersions, anharmonicity, and thermodynamics. When carbon/hydrogen isotope is used to selectively engineer some properties (e.g., thermal transport and kinetic stability), such isotopic independence of the Invar and Elinvar properties can guarantee the minimized side effects on structure and stiffness. © 2014 Elsevier Ltd.

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Language(s): eng - English
 Dates: 2014-07
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.ssc.2014.04.002
BibTex Citekey: Huang20145
 Degree: -

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Title: Solid State Communications
Source Genre: Journal
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Publ. Info: New York : Pergamon
Pages: - Volume / Issue: 190 Sequence Number: - Start / End Page: 5 - 9 Identifier: ISSN: 0038-1098
CoNE: /journals/resource/954925445695