scholarly journals Thermodynamic calculations of oxygen self-diffusion in mixed-oxide nuclear fuels

RSC Advances ◽  
2016 ◽  
Vol 6 (78) ◽  
pp. 74018-74027 ◽  
Author(s):  
D. C. Parfitt ◽  
M. W. D. Cooper ◽  
M. J. D. Rushton ◽  
S.-R. G. Christopoulos ◽  
M. E. Fitzpatrick ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Mixed Oxide ◽  
Thermodynamic Calculations ◽  
Nuclear Fuels ◽  
Self Diffusion ◽  
Molecular Dynamics Calculations ◽  
Self Consistent ◽  
Diffusion Properties

Molecular dynamics calculations are used to provide a self-consistent prediction of the elastic, thermal expansion and oxygen self-diffusion properties of mixed oxide nuclear fuels at arbitrary compositions.

scholarly journals Investigation of oxygen self-diffusion in PuO2 by combining molecular dynamics with thermodynamic calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (105) ◽  
pp. 103641-103649 ◽  
Author(s):  
V. Saltas ◽  
A. Chroneos ◽  
M. W. D. Cooper ◽  
M. E. Fitzpatrick ◽  
F. Vallianatos
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperatures ◽  
Thermodynamic Calculations ◽  
Self Diffusion

Oxygen self-diffusion in PuO2 is investigated at elevated temperatures and pressures, by combining molecular dynamics and thermodynamic calculations.

Modeling and Simulation of Thermophysical Properties of Minor Actinides-Containing Oxide Fuels

2007 ◽  
Vol 1043 ◽  
Author(s):  
Masahito Katayama ◽  
Jun Adachi ◽  
Ken Kurosaki ◽  
Masayoshi Uno ◽  
Shuhei Miwa ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Heat Capacity ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Mixed Oxide ◽  
Perfect Crystal ◽  
Minor Actinide ◽  
Minor Actinides ◽  
Mox Fuel

AbstractThe molecular dynamics (MD) calculation was performed for minor actinide (MA: Np and Am)-containing mixed oxide (MOX) fuels, U0.7-xPu0.3MAxO2, in the temperature range from 300 to around 2500 K to evaluate the thermal expansion, heat capacity, and thermal conductivity. The MD results showed that the calculated heat capacity and thermal conductivity were similar in all the composition ranges, indicating that MA scarcely affected the thermal properties of the MOX fuel in the perfect crystal system.

LATTICE RELAXATION AND THERMAL EXPANSION AT NOBLE-GAS SURFACES: A MOLECULAR DYNAMICS AND LEED STUDY FOR KR(111)

1991 ◽  
Vol 05 (28) ◽  
pp. 1873-1881 ◽  
Author(s):  
U. ROMAHN ◽  
H. GÖBEL ◽  
W. SCHOMMERS ◽  
P. VON BLANCKENHAGEN
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Temperature Dependence ◽  
Low Temperatures ◽  
Noble Gas ◽  
Pair Potential ◽  
Lattice Relaxation ◽  
Lattice Contraction ◽  
Molecular Dynamics Calculations

Results on interlayer spacings and their temperature dependence at the Kr(111) surface obtained by molecular dynamics calculations using a realistic pair potential and by LEED experiments are reported. Both methods yield a lattice contraction at low temperatures and, furthermore, an enhanced thermal expansion at the surface.

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