Computer simulation of fluorite-based oxides for nuclear applications

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

In this chapter the methodology and the main results of our classical molecular dynamics (MD) calculations employing Born-Mayer-Huggins or Busing-Ida type interatomic potential function are presented and discussed to elucidate some basic thermo-physical properties of fluorite-type actinide- and zirconia-based oxide nuclear fuels with intrinsic or extrinsic lattice defects. These include; oxygen and metal diffusion behavior for bulk and grain boundaries of UO2, its based UO2-PuO2 mixed oxide and related multi-component oxides and yttria-stabilized zirconia, etc., their thermal conductivity in both equilibrium and non-equilibrium MD schemes in connection with their oxygen non-stoichiometry, and the melting phenomena of UO2 studied by solid/liquid two-phase simulation (TPS) method.

Original languageEnglish
Title of host publicationNew Research Trends of Fluorite-Based Oxide Materials
Subtitle of host publicationFrom Basic Chemistry and Materials Science to Engineering Applications
PublisherNova Science Publishers, Inc.
Pages211-242
Number of pages32
ISBN (Electronic)9781631173516
ISBN (Print)9781631173509
Publication statusPublished - Apr 1 2015

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Fluorspar
Oxides
Molecular dynamics
Computer simulation
Actinoid Series Elements
Oxygen
Crystal defects
Actinides
Yttria stabilized zirconia
Nuclear fuels
Zirconia
Thermal conductivity
Grain boundaries
Melting
Thermodynamic properties
Metals
Liquids

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

Arima, T. (2015). Computer simulation of fluorite-based oxides for nuclear applications. In New Research Trends of Fluorite-Based Oxide Materials: From Basic Chemistry and Materials Science to Engineering Applications (pp. 211-242). Nova Science Publishers, Inc..

Computer simulation of fluorite-based oxides for nuclear applications. / Arima, Tatsumi.

New Research Trends of Fluorite-Based Oxide Materials: From Basic Chemistry and Materials Science to Engineering Applications. Nova Science Publishers, Inc., 2015. p. 211-242.

Research output: Chapter in Book/Report/Conference proceedingChapter

Arima, T 2015, Computer simulation of fluorite-based oxides for nuclear applications. in New Research Trends of Fluorite-Based Oxide Materials: From Basic Chemistry and Materials Science to Engineering Applications. Nova Science Publishers, Inc., pp. 211-242.
Arima T. Computer simulation of fluorite-based oxides for nuclear applications. In New Research Trends of Fluorite-Based Oxide Materials: From Basic Chemistry and Materials Science to Engineering Applications. Nova Science Publishers, Inc. 2015. p. 211-242
Arima, Tatsumi. / Computer simulation of fluorite-based oxides for nuclear applications. New Research Trends of Fluorite-Based Oxide Materials: From Basic Chemistry and Materials Science to Engineering Applications. Nova Science Publishers, Inc., 2015. pp. 211-242
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