Investigation of O/M ratio effect on thermal conductivity of oxide nuclear fuels by non-equilibrium molecular dynamics calculation

Taku Matsumoto, Tatsumi Arima, Yaohiro Inagaki, Kazuya Idemitsu, Masato Kato, Teppei Uchida

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The thermal conductivities of UO2+x, (U0.8,Pu 0.2)O2 × and UO2 (induced Schottky defects) have been investigated by non-equilibrium molecular dynamics (NEMD) simulation from the viewpoints of the oxygen-to-metal ratio (O/M ratio), temperature, and point defect concentration. In the NEMD simulation, the thermal conductivity was determined by the temperature gradient and heat flux using Fourier's law. The calculated thermal conductivity decreased with increasing temperature and defect concentration i.e. excess oxygen and oxygen vacancy concentrations. The calculated thermal conductivity decreased with increase of the deviation x from stoichiometry and number of defects. By comparing the hypersto-ichiometric and hypostoichiometric oxides, it was found that the effect of Pu3+ and oxygen vacancy on the thermal conductivity was larger than that of U5+ and excess oxygen. Further, the cuboctahedral defect clusters were observed in the hyperstoichiometric UO2+x supercell.

Original languageEnglish
Pages (from-to)580-585
Number of pages6
JournalJournal of Nuclear Materials
Volume440
Issue number1-3
DOIs
Publication statusPublished - 2013

Fingerprint

nuclear fuels
Nuclear fuels
Oxides
Molecular dynamics
Thermal conductivity
thermal conductivity
Metals
Oxygen
molecular dynamics
oxides
oxygen
Defects
metals
defects
Oxygen vacancies
Fourier law
temperature ratio
Computer simulation
Point defects
Stoichiometry

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering

Cite this

Investigation of O/M ratio effect on thermal conductivity of oxide nuclear fuels by non-equilibrium molecular dynamics calculation. / Matsumoto, Taku; Arima, Tatsumi; Inagaki, Yaohiro; Idemitsu, Kazuya; Kato, Masato; Uchida, Teppei.

In: Journal of Nuclear Materials, Vol. 440, No. 1-3, 2013, p. 580-585.

Research output: Contribution to journalArticle

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AU - Matsumoto, Taku

AU - Arima, Tatsumi

AU - Inagaki, Yaohiro

AU - Idemitsu, Kazuya

AU - Kato, Masato

AU - Uchida, Teppei

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AB - The thermal conductivities of UO2+x, (U0.8,Pu 0.2)O2 × and UO2 (induced Schottky defects) have been investigated by non-equilibrium molecular dynamics (NEMD) simulation from the viewpoints of the oxygen-to-metal ratio (O/M ratio), temperature, and point defect concentration. In the NEMD simulation, the thermal conductivity was determined by the temperature gradient and heat flux using Fourier's law. The calculated thermal conductivity decreased with increasing temperature and defect concentration i.e. excess oxygen and oxygen vacancy concentrations. The calculated thermal conductivity decreased with increase of the deviation x from stoichiometry and number of defects. By comparing the hypersto-ichiometric and hypostoichiometric oxides, it was found that the effect of Pu3+ and oxygen vacancy on the thermal conductivity was larger than that of U5+ and excess oxygen. Further, the cuboctahedral defect clusters were observed in the hyperstoichiometric UO2+x supercell.

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