Computer simulation of fluorite-based oxides for nuclear applications

Tatsumi Arima

Computer simulation of fluorite-based oxides for nuclear applications

Quantum Sciences of Materials

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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 language	English
Title of host publication	New Research Trends of Fluorite-Based Oxide Materials
Subtitle of host publication	From Basic Chemistry and Materials Science to Engineering Applications
Publisher	Nova Science Publishers, Inc.
Pages	211-242
Number of pages	32
ISBN (Electronic)	9781631173516
ISBN (Print)	9781631173509
Publication status	Published - Apr 1 2015

All Science Journal Classification (ASJC) codes

Materials Science(all)

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AB - 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.

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