Thermal conductivities of americium dioxide and sesquioxide by molecular dynamics simulations

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Abstract

Equilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations were performed to investigate the thermal conductivities of americium dioxide and sesquioxide up to 2000 K using the Born-Mayer-Huggins interatomic potential with the partially ionic model. The potential parameters were determined based on the literature data, i.e. thermal expansion and bulk modulus. EMD and NEMD calculations gave the almost comparable results for the thermal conductivities of americium dioxide and sesquioxide at higher temperatures. The MD thermal conductivity of americium dioxide was almost comparable with the empirical value of UO2 above ca. 700 K and decreased with an increase of temperature, which resulted from Umklapp process in the phonon conduction. For contrast, MD calculations showed that the thermal conductivity of americium sesquioxide was quite low and almost independent on temperature compared to that of its dioxide. This might be the reason that the large vacant spaces, which are like oxygen vacancies, existing in americium sesquioxide played a role of the phonon-scattering.

Original languageEnglish
Pages (from-to)229-234
Number of pages6
JournalComputational Materials Science
Volume45
Issue number2
DOIs
Publication statusPublished - Apr 1 2009

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Americium
americium
Thermal Conductivity
dioxides
Molecular Dynamics Simulation
Molecular dynamics
Thermal conductivity
thermal conductivity
molecular dynamics
Computer simulation
Phonon
simulation
Interatomic Potential
Non-equilibrium Molecular Dynamics
Bulk Modulus
Phonon scattering
Thermal Expansion
Vacancy
Umklapp process
Oxygen vacancies

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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title = "Thermal conductivities of americium dioxide and sesquioxide by molecular dynamics simulations",
abstract = "Equilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations were performed to investigate the thermal conductivities of americium dioxide and sesquioxide up to 2000 K using the Born-Mayer-Huggins interatomic potential with the partially ionic model. The potential parameters were determined based on the literature data, i.e. thermal expansion and bulk modulus. EMD and NEMD calculations gave the almost comparable results for the thermal conductivities of americium dioxide and sesquioxide at higher temperatures. The MD thermal conductivity of americium dioxide was almost comparable with the empirical value of UO2 above ca. 700 K and decreased with an increase of temperature, which resulted from Umklapp process in the phonon conduction. For contrast, MD calculations showed that the thermal conductivity of americium sesquioxide was quite low and almost independent on temperature compared to that of its dioxide. This might be the reason that the large vacant spaces, which are like oxygen vacancies, existing in americium sesquioxide played a role of the phonon-scattering.",
author = "Teppei Uchida and Tatsumi Arima and Kazuya Idemitsu and Yaohiro Inagaki",
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T1 - Thermal conductivities of americium dioxide and sesquioxide by molecular dynamics simulations

AU - Uchida, Teppei

AU - Arima, Tatsumi

AU - Idemitsu, Kazuya

AU - Inagaki, Yaohiro

PY - 2009/4/1

Y1 - 2009/4/1

N2 - Equilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations were performed to investigate the thermal conductivities of americium dioxide and sesquioxide up to 2000 K using the Born-Mayer-Huggins interatomic potential with the partially ionic model. The potential parameters were determined based on the literature data, i.e. thermal expansion and bulk modulus. EMD and NEMD calculations gave the almost comparable results for the thermal conductivities of americium dioxide and sesquioxide at higher temperatures. The MD thermal conductivity of americium dioxide was almost comparable with the empirical value of UO2 above ca. 700 K and decreased with an increase of temperature, which resulted from Umklapp process in the phonon conduction. For contrast, MD calculations showed that the thermal conductivity of americium sesquioxide was quite low and almost independent on temperature compared to that of its dioxide. This might be the reason that the large vacant spaces, which are like oxygen vacancies, existing in americium sesquioxide played a role of the phonon-scattering.

AB - Equilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations were performed to investigate the thermal conductivities of americium dioxide and sesquioxide up to 2000 K using the Born-Mayer-Huggins interatomic potential with the partially ionic model. The potential parameters were determined based on the literature data, i.e. thermal expansion and bulk modulus. EMD and NEMD calculations gave the almost comparable results for the thermal conductivities of americium dioxide and sesquioxide at higher temperatures. The MD thermal conductivity of americium dioxide was almost comparable with the empirical value of UO2 above ca. 700 K and decreased with an increase of temperature, which resulted from Umklapp process in the phonon conduction. For contrast, MD calculations showed that the thermal conductivity of americium sesquioxide was quite low and almost independent on temperature compared to that of its dioxide. This might be the reason that the large vacant spaces, which are like oxygen vacancies, existing in americium sesquioxide played a role of the phonon-scattering.

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