TY - JOUR
T1 - Calculations of thermodynamic properties of PuO2 by the first-principles and lattice vibration
AU - Minamoto, Satoshi
AU - Kato, Masato
AU - Konashi, Kenji
AU - Kawazoe, Yoshiyuki
PY - 2009/3/15
Y1 - 2009/3/15
N2 - Plutonium dioxide (PuO2) is a key compound of mixed oxide fuel (MOX fuel). To predict the thermal properties of PuO2 at high temperature, it is important to understand the properties of MOX fuel. In this study, thermodynamic properties of PuO2 were evaluated by coupling of first-principles and lattice dynamics calculation. Cohesive energy was estimated from first-principles calculations, and the contribution of lattice vibration to total energy was evaluated by phonon calculations. Thermodynamic properties such as volume thermal expansion, bulk modulus and specific heat of PuO2 were investigated up to 1500 K.
AB - Plutonium dioxide (PuO2) is a key compound of mixed oxide fuel (MOX fuel). To predict the thermal properties of PuO2 at high temperature, it is important to understand the properties of MOX fuel. In this study, thermodynamic properties of PuO2 were evaluated by coupling of first-principles and lattice dynamics calculation. Cohesive energy was estimated from first-principles calculations, and the contribution of lattice vibration to total energy was evaluated by phonon calculations. Thermodynamic properties such as volume thermal expansion, bulk modulus and specific heat of PuO2 were investigated up to 1500 K.
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U2 - 10.1016/j.jnucmat.2008.10.024
DO - 10.1016/j.jnucmat.2008.10.024
M3 - Article
AN - SCOPUS:60849124198
SN - 0022-3115
VL - 385
SP - 18
EP - 20
JO - Journal of Nuclear Materials
JF - Journal of Nuclear Materials
IS - 1
ER -