The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave （PAW） method. The local density approximation （LDA）...The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave （PAW） method. The local density approximation （LDA）＋U and the generalized gradient approximation （GGA）＋U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.展开更多
In this paper, we have investigated the prospects of exploiting the rich world thorium reserves using Canada Deuterium Uranium （CANDU） reactors. The analysis is performed using the Monte Carlo MCNP code in order to ...In this paper, we have investigated the prospects of exploiting the rich world thorium reserves using Canada Deuterium Uranium （CANDU） reactors. The analysis is performed using the Monte Carlo MCNP code in order to understand how much time the reactor is in criticality conduction. Four different fuel compositions have been selected for analysis. We have obtained the infinite multiplication factor, k∞, under full power operation of the reactor over 8 years. The neutronic flux distribution in the full core reactor has already been investigated.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No 10604010)
文摘The electronic structures and properties of PuO2 and Pu2O3 have been studied according to the first principles by using the all-electron projector-augmented-wave （PAW） method. The local density approximation （LDA）＋U and the generalized gradient approximation （GGA）＋U formalisms have been used to account for the strong on-site Coulomb repulsion among the localized Pu 5f electrons. We discuss how the properties of PuO2 and Pu2O3 are affected by choosing the values of U and exchange-correlation potential. Also, the oxidation reaction of Pu2O3, leading to the formation of PuO2, and its dependence on U and exchange-correlation potential have been studied. Our results show that by choosing an appropriate U it is possible to consistently describe structural, electronic, and thermodynamic properties of PuO2 and Pu2O3, which enable the modelling of the redox process involving Pu-based materials.
文摘In this paper, we have investigated the prospects of exploiting the rich world thorium reserves using Canada Deuterium Uranium （CANDU） reactors. The analysis is performed using the Monte Carlo MCNP code in order to understand how much time the reactor is in criticality conduction. Four different fuel compositions have been selected for analysis. We have obtained the infinite multiplication factor, k∞, under full power operation of the reactor over 8 years. The neutronic flux distribution in the full core reactor has already been investigated.
