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Journal Articles

Calculations of thermodynamic properties of PuO$$_{2}$$ by the first-principles and lattice vibration

Minamoto, Satoshi*; Kato, Masato; Konashi, Kenji*; Kawazoe, Yoshiyuki*

Journal of Nuclear Materials, 385(1), p.18 - 20, 2009/03

 Times Cited Count:32 Percentile:88.62(Materials Science, Multidisciplinary)

Plutonium dioxide (PuO$$_{2}$$) is the key compounds which will take effect the thermal properties for MOX fuels. But due to the lack of experimental data on plutonium dioxide, computational thermodynamics data were not established. In recently, the coupling of first-principle calculation and lattice dynamics theory, computational thermodynamics data could be obtained numerically. We applied first principle plane-wave calculation and lattice dynamics theory to estimate thermal properties of plutonium oxide for perfect crystal. Total energy calculation for perfect crystal reproduced experimental lattice parameter well. And after phonon dispersion calculation for plutonium dioxide, contribution of lattice vibration to thermal properties was investigated.

Journal Articles

${it Ab initio}$ study of hydrogen hydrate clathrates for hydrogen storage within the ITBL environment

Sluiter, M. H. F.*; Belosludov, R. V.*; Jain, A.*; Belosludov, V. R.*; Adachi, Hitoshi*; Kawazoe, Yoshiyuki*; Higuchi, Kenji; Otani, Takayuki

Lecture Notes in Computer Science 2858, p.330 - 341, 2003/00

Recently, for the first time a hydrate clathrate was discovered with hydrogen. Aside from the great technological promise that is inherent in storing hydorogen at high density at modest pressures, there is great scientefic interest as this would constitute the first hydrate clathrate with multiple guest molecules per cage. The multiple cage occupancy is controversial, and reproducibility of the experiments has been questioned. Therefore in this study we try to illucidate the remarkable stability of the hydrogen hydrate clathrate, and determine the thermodynamically most favored cage occpancy using highly accrate ${it ab initio}$ computer simulations in a parameter survey. To carry out these extraordinary demanding computations a distributed ${it ab initio}$ code has been developed using the SuperSINET with the ITBL software as the top-layer.

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