Thermal transport properties of uranium dioxide by molecular dynamics simulations

Taku Watanabe; Susan B. Sinnott; James S. Tulenko; Robin W. Grimes; Patrick K. Schelling; Simon R. Phillpot

doi:10.1016/j.jnucmat.2008.01.016

Thermal transport properties of uranium dioxide by molecular dynamics simulations

Taku Watanabe, Susan B. Sinnott, James S. Tulenko, Robin W. Grimes, Patrick K. Schelling, Simon R. Phillpot

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

98 Scopus citations

Abstract

The thermal conductivities of single crystal and polycrystalline UO₂ are calculated using molecular dynamics simulations, with interatomic interactions described by two different potential models. For single crystals, the calculated thermal conductivities are found to be strongly dependent on the size of the simulation cell. However, a scaling analysis shows that the two models predict essentially identical values for the thermal conductivity for infinite system sizes. By contrast, simulations with the two potentials for identical fine polycrystalline structures yield estimated thermal conductivities that differ by a factor of two. We analyze the origin of this difference.

Original language	English (US)
Pages (from-to)	388-396
Number of pages	9
Journal	Journal of Nuclear Materials
Volume	375
Issue number	3
DOIs	https://doi.org/10.1016/j.jnucmat.2008.01.016
State	Published - Apr 30 2008

All Science Journal Classification (ASJC) codes

Nuclear and High Energy Physics
General Materials Science
Nuclear Energy and Engineering

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10.1016/j.jnucmat.2008.01.016

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title = "Thermal transport properties of uranium dioxide by molecular dynamics simulations",

abstract = "The thermal conductivities of single crystal and polycrystalline UO2 are calculated using molecular dynamics simulations, with interatomic interactions described by two different potential models. For single crystals, the calculated thermal conductivities are found to be strongly dependent on the size of the simulation cell. However, a scaling analysis shows that the two models predict essentially identical values for the thermal conductivity for infinite system sizes. By contrast, simulations with the two potentials for identical fine polycrystalline structures yield estimated thermal conductivities that differ by a factor of two. We analyze the origin of this difference.",

author = "Taku Watanabe and Sinnott, {Susan B.} and Tulenko, {James S.} and Grimes, {Robin W.} and Schelling, {Patrick K.} and Phillpot, {Simon R.}",

note = "Funding Information: We are happy to acknowledge useful discussions with Priyank Shukla. This work was funded by DOE-NERI Award DE-FC07-05ID14649. ",

year = "2008",

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doi = "10.1016/j.jnucmat.2008.01.016",

language = "English (US)",

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T1 - Thermal transport properties of uranium dioxide by molecular dynamics simulations

AU - Watanabe, Taku

AU - Sinnott, Susan B.

AU - Tulenko, James S.

AU - Grimes, Robin W.

AU - Schelling, Patrick K.

AU - Phillpot, Simon R.

N1 - Funding Information: We are happy to acknowledge useful discussions with Priyank Shukla. This work was funded by DOE-NERI Award DE-FC07-05ID14649.

PY - 2008/4/30

Y1 - 2008/4/30

N2 - The thermal conductivities of single crystal and polycrystalline UO2 are calculated using molecular dynamics simulations, with interatomic interactions described by two different potential models. For single crystals, the calculated thermal conductivities are found to be strongly dependent on the size of the simulation cell. However, a scaling analysis shows that the two models predict essentially identical values for the thermal conductivity for infinite system sizes. By contrast, simulations with the two potentials for identical fine polycrystalline structures yield estimated thermal conductivities that differ by a factor of two. We analyze the origin of this difference.

AB - The thermal conductivities of single crystal and polycrystalline UO2 are calculated using molecular dynamics simulations, with interatomic interactions described by two different potential models. For single crystals, the calculated thermal conductivities are found to be strongly dependent on the size of the simulation cell. However, a scaling analysis shows that the two models predict essentially identical values for the thermal conductivity for infinite system sizes. By contrast, simulations with the two potentials for identical fine polycrystalline structures yield estimated thermal conductivities that differ by a factor of two. We analyze the origin of this difference.

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M3 - Article

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SP - 388

EP - 396

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

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Thermal transport properties of uranium dioxide by molecular dynamics simulations

Abstract

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