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 |
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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)