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.
|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.|
|Number of pages||32|
|Publication status||Published - Apr 1 2015|
All Science Journal Classification (ASJC) codes
- Materials Science(all)