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Thermal conductivity of A-site doped pyrochlore oxides studied by molecular-dynamics simulation

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Title: Thermal conductivity of A-site doped pyrochlore oxides studied by molecular-dynamics simulation
Authors: Schelling, Patrick K.1 pschell@mail.ucf.edu
Source: Computational Materials Science. Apr2010, Vol. 48 Issue 2, p336-342. 7p.
Subjects: Thermal conductivity, Oxides, Molecular dynamics, Simulation methods & models, Solid solutions, Substitution reactions, Point defects, Scattering (Physics)
Abstract: Abstract: Molecular-dynamics simulations are used to compute thermal-conductivity of pyrochlore solid solutions based on Gd2Zr2O7 with substitution on the A-site by La, Y, and Sm ions. Simulation results and theoretical predictions are compared to experimental data where available. We find that simulations predict that the thermal conductivity decreases due to point-defect scattering, but by a much smaller amount than what is observed in experiment. At higher temperatures, we predict that additional point-defect scattering results in very small decreases in the thermal conductivity. While both mass and bond disorder play a role in reducing the thermal conductivity, the simulations suggest that large differences in ionic sizes on the A-site result in biggest effect. We explore the results using a theoretical model based on prior work due to B. Abeles, and find in some cases significant disagreement with our simulated results. The results presented here suggest that additional point-defect disorder will likely be of rather limited value for low thermal-conductivity applications. Finally, we discuss some of the possible explanations for disagreement with experimental observations. [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: 48724973
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Thermal conductivity of A-site doped pyrochlore oxides studied by molecular-dynamics simulation
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  Data: <searchLink fieldCode="AR" term="%22Schelling%2C+Patrick+K%2E%22">Schelling, Patrick K.</searchLink><relatesTo>1</relatesTo><i> pschell@mail.ucf.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Apr2010, Vol. 48 Issue 2, p336-342. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Thermal+conductivity%22">Thermal conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Oxides%22">Oxides</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Simulation+methods+%26+models%22">Simulation methods & models</searchLink><br /><searchLink fieldCode="DE" term="%22Solid+solutions%22">Solid solutions</searchLink><br /><searchLink fieldCode="DE" term="%22Substitution+reactions%22">Substitution reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink><br /><searchLink fieldCode="DE" term="%22Scattering+%28Physics%29%22">Scattering (Physics)</searchLink>
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  Data: Abstract: Molecular-dynamics simulations are used to compute thermal-conductivity of pyrochlore solid solutions based on Gd2Zr2O7 with substitution on the A-site by La, Y, and Sm ions. Simulation results and theoretical predictions are compared to experimental data where available. We find that simulations predict that the thermal conductivity decreases due to point-defect scattering, but by a much smaller amount than what is observed in experiment. At higher temperatures, we predict that additional point-defect scattering results in very small decreases in the thermal conductivity. While both mass and bond disorder play a role in reducing the thermal conductivity, the simulations suggest that large differences in ionic sizes on the A-site result in biggest effect. We explore the results using a theoretical model based on prior work due to B. Abeles, and find in some cases significant disagreement with our simulated results. The results presented here suggest that additional point-defect disorder will likely be of rather limited value for low thermal-conductivity applications. Finally, we discuss some of the possible explanations for disagreement with experimental observations. [Copyright &y& Elsevier]
– 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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        Value: 10.1016/j.commatsci.2010.01.017
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      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 336
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      – SubjectFull: Thermal conductivity
        Type: general
      – SubjectFull: Oxides
        Type: general
      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Simulation methods & models
        Type: general
      – SubjectFull: Solid solutions
        Type: general
      – SubjectFull: Substitution reactions
        Type: general
      – SubjectFull: Point defects
        Type: general
      – SubjectFull: Scattering (Physics)
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      – TitleFull: Thermal conductivity of A-site doped pyrochlore oxides studied by molecular-dynamics simulation
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              Text: Apr2010
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              Y: 2010
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