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A study of mechanical properties of multi-layered graphene using modified Nosé–Hoover based molecular dynamics.

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Title: A study of mechanical properties of multi-layered graphene using modified Nosé–Hoover based molecular dynamics.
Authors: Yu, Ching-Feng1, Chen, Kun-Ling1, Cheng, Hsien-Chie2 hccheng@fcu.edu.tw, Chen, Wen-Hwa1 whchen@pme.nthu.edu.tw
Source: Computational Materials Science. May2016, Vol. 117, p127-138. 12p.
Subjects: Graphene, Mechanical properties of metals, Molecular dynamics, Atmospheric pressure, Young's modulus, Thermal expansion, Modulus of rigidity, Thermal conductivity
Abstract: The modified Nosé–Hoover (NH) thermostat incorporated with molecular dynamics calculation is applied to evaluate the mechanical properties of multi-layered graphene structures at atmospheric pressure, including Young’s modulus, shear modulus, Poisson’s ratio, specific heats, linear coefficient of thermal expansion (CTE) and thermal conductivity. The thermostat method takes into account the contribution of phonons by virtue of the vibrational energy of the lattice and the zero-point energy, thereby providing a better prediction of the low temperature thermodynamic properties. The focuses of this study are placed on exploring their temperature, size, chirality and layer number dependences. The validity of the calculations is further demonstrated by comparing the calculated results with those derived from the existing thermostats, namely, the standard NH, Nosé–Hoover chain (NHC), “massive” NHC and velocity-rescaling thermostats, and also with the literature experimental and theoretical data. It was found that the calculated mechanical properties of the graphene sheets agree well with the published experimental and theoretical results. The results also show that their Young’s modulus, shear modulus, linear CTE and Poisson’s ratio tend to decrease with the increase of temperature, size and layer number, where the linear CTE would eventually converge to that of the bulk graphite. Besides, the heat capacity and thermal conductivity at low temperatures show the high temperature dependences, i.e., the third and λ ( λ = 2–3) power of temperature, which are more consistent with that obtained from Debye model. [ABSTRACT FROM AUTHOR]
Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 113950455
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: <searchLink fieldCode="DE" term="%22Graphene%22">Graphene</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+properties+of+metals%22">Mechanical properties of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Atmospheric+pressure%22">Atmospheric pressure</searchLink><br /><searchLink fieldCode="DE" term="%22Young's+modulus%22">Young's modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+expansion%22">Thermal expansion</searchLink><br /><searchLink fieldCode="DE" term="%22Modulus+of+rigidity%22">Modulus of rigidity</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+conductivity%22">Thermal conductivity</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: The modified Nosé–Hoover (NH) thermostat incorporated with molecular dynamics calculation is applied to evaluate the mechanical properties of multi-layered graphene structures at atmospheric pressure, including Young’s modulus, shear modulus, Poisson’s ratio, specific heats, linear coefficient of thermal expansion (CTE) and thermal conductivity. The thermostat method takes into account the contribution of phonons by virtue of the vibrational energy of the lattice and the zero-point energy, thereby providing a better prediction of the low temperature thermodynamic properties. The focuses of this study are placed on exploring their temperature, size, chirality and layer number dependences. The validity of the calculations is further demonstrated by comparing the calculated results with those derived from the existing thermostats, namely, the standard NH, Nosé–Hoover chain (NHC), “massive” NHC and velocity-rescaling thermostats, and also with the literature experimental and theoretical data. It was found that the calculated mechanical properties of the graphene sheets agree well with the published experimental and theoretical results. The results also show that their Young’s modulus, shear modulus, linear CTE and Poisson’s ratio tend to decrease with the increase of temperature, size and layer number, where the linear CTE would eventually converge to that of the bulk graphite. Besides, the heat capacity and thermal conductivity at low temperatures show the high temperature dependences, i.e., the third and λ ( λ = 2–3) power of temperature, which are more consistent with that obtained from Debye model. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.commatsci.2016.01.033
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 12
        StartPage: 127
    Subjects:
      – SubjectFull: Graphene
        Type: general
      – SubjectFull: Mechanical properties of metals
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Atmospheric pressure
        Type: general
      – SubjectFull: Young's modulus
        Type: general
      – SubjectFull: Thermal expansion
        Type: general
      – SubjectFull: Modulus of rigidity
        Type: general
      – SubjectFull: Thermal conductivity
        Type: general
    Titles:
      – TitleFull: A study of mechanical properties of multi-layered graphene using modified Nosé–Hoover based molecular dynamics.
        Type: main
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            NameFull: Yu, Ching-Feng
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            NameFull: Chen, Kun-Ling
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            NameFull: Cheng, Hsien-Chie
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            NameFull: Chen, Wen-Hwa
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            – D: 01
              M: 05
              Text: May2016
              Type: published
              Y: 2016
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              Value: 117
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            – TitleFull: Computational Materials Science
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