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 |
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All Science Journal Classification (ASJC) codes
- Materials Science(all)
Cite this
Computer simulation of fluorite-based oxides for nuclear applications. / Arima, Tatsumi.
New Research Trends of Fluorite-Based Oxide Materials: From Basic Chemistry and Materials Science to Engineering Applications. Nova Science Publishers, Inc., 2015. p. 211-242.Research output: Chapter in Book/Report/Conference proceeding › Chapter
}
TY - CHAP
T1 - Computer simulation of fluorite-based oxides for nuclear applications
AU - Arima, Tatsumi
PY - 2015/4/1
Y1 - 2015/4/1
N2 - 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.
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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UR - http://www.scopus.com/inward/citedby.url?scp=84949456550&partnerID=8YFLogxK
M3 - Chapter
AN - SCOPUS:84949456550
SN - 9781631173509
SP - 211
EP - 242
BT - New Research Trends of Fluorite-Based Oxide Materials
PB - Nova Science Publishers, Inc.
ER -