Computer simulation of fluorite-based oxides for nuclear applications

Research output: 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.

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.
Number of pages32
ISBN (Electronic)9781631173516
ISBN (Print)9781631173509
Publication statusPublished - Apr 1 2015

All Science Journal Classification (ASJC) codes

  • Materials Science(all)


Dive into the research topics of 'Computer simulation of fluorite-based oxides for nuclear applications'. Together they form a unique fingerprint.

Cite this