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Molecular-dynamics approach for determining the vacancy heat of transport

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Title: Molecular-dynamics approach for determining the vacancy heat of transport
Authors: McDargh, Zachary1, Schelling, Patrick K. pschell@mail.ucf.edu
Source: Computational Materials Science. Jun2011, Vol. 50 Issue 8, p2363-2370. 8p.
Subjects: Molecular dynamics, Heat transfer, Point defects, Thermodynamic equilibrium, Temperature effect, Force & energy, Energy dissipation, Entropy
Abstract: Abstract: We develop an approach for using equilibrium and nonequilibrium molecular-dynamics simulations to determine the heat of transport of a vacancy in a Lennard–Jones fcc crystal. The approach depends on computing the entropy and internal energy changes that accompany the hopping of a vacancy either parallel or antiparallel to a temperature gradient. We find that the internal energy, expressed in terms of the vacancy formation energy, is essentially unchanged during vacancy hops. However, we show that entropy is generated during vacancy hops, indicating the presence of dissipative processes. We show theoretically how the computation of the entropy generation is directly related to the reduced heat of transport. From an estimate of the enthalpy of vacancy formation, we determine the heat of transport, which is found to be positive in contradiction to previously-published results using a different method. The heat of transport we predict is quite close to the enthalpy of vacancy formation. [Copyright &y& Elsevier]
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: 60379925
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PubType: Academic Journal
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  Data: <searchLink fieldCode="AR" term="%22McDargh%2C+Zachary%22">McDargh, Zachary</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Schelling%2C+Patrick+K%2E%22">Schelling, Patrick K.</searchLink><i> pschell@mail.ucf.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Jun2011, Vol. 50 Issue 8, p2363-2370. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Heat+transfer%22">Heat transfer</searchLink><br /><searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink><br /><searchLink fieldCode="DE" term="%22Thermodynamic+equilibrium%22">Thermodynamic equilibrium</searchLink><br /><searchLink fieldCode="DE" term="%22Temperature+effect%22">Temperature effect</searchLink><br /><searchLink fieldCode="DE" term="%22Force+%26+energy%22">Force & energy</searchLink><br /><searchLink fieldCode="DE" term="%22Energy+dissipation%22">Energy dissipation</searchLink><br /><searchLink fieldCode="DE" term="%22Entropy%22">Entropy</searchLink>
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  Data: Abstract: We develop an approach for using equilibrium and nonequilibrium molecular-dynamics simulations to determine the heat of transport of a vacancy in a Lennard–Jones fcc crystal. The approach depends on computing the entropy and internal energy changes that accompany the hopping of a vacancy either parallel or antiparallel to a temperature gradient. We find that the internal energy, expressed in terms of the vacancy formation energy, is essentially unchanged during vacancy hops. However, we show that entropy is generated during vacancy hops, indicating the presence of dissipative processes. We show theoretically how the computation of the entropy generation is directly related to the reduced heat of transport. From an estimate of the enthalpy of vacancy formation, we determine the heat of transport, which is found to be positive in contradiction to previously-published results using a different method. The heat of transport we predict is quite close to the enthalpy of vacancy formation. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
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  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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        Value: 10.1016/j.commatsci.2011.03.014
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      – Code: eng
        Text: English
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        PageCount: 8
        StartPage: 2363
    Subjects:
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Heat transfer
        Type: general
      – SubjectFull: Point defects
        Type: general
      – SubjectFull: Thermodynamic equilibrium
        Type: general
      – SubjectFull: Temperature effect
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      – SubjectFull: Force & energy
        Type: general
      – SubjectFull: Energy dissipation
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      – SubjectFull: Entropy
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      – TitleFull: Molecular-dynamics approach for determining the vacancy heat of transport
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              Text: Jun2011
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              Y: 2011
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