Computer simulation of fluorite-based oxides for nuclear applications

研究成果: Chapter in Book/Report/Conference proceedingChapter


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.

ホスト出版物のタイトルNew Research Trends of Fluorite-Based Oxide Materials
ホスト出版物のサブタイトルFrom Basic Chemistry and Materials Science to Engineering Applications
出版社Nova Science Publishers, Inc.
出版ステータス出版済み - 4 1 2015

All Science Journal Classification (ASJC) codes

  • 材料科学(全般)


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