Energetics of gaseous and volatile fission products in molten U-10Zr alloy: A density functional theory study
Energetics of gaseous and volatile fission products in molten U-10Zr alloy: A density functional theory study
复制标题
熔融 U-10Zr 合金中气态和挥发性裂变产物的能量学：密度泛函理论研究
DOI：
10.1016/j.jnucmat.2015.08.050
复制
发表时间：
2015
影响因子：
3.1
通讯作者：
Yan Liuming
中科院分区：
文献类型：
--
作者：
Wang Ning;Tian Jie;Jiang Tao;Yang Yanqiu;Hu Sheng;Peng Shuming;Yan Liuming
Gaseous and volatile fission products have a number of adverse effects on the safety and efficiency of the U–10Zr alloy fuel. The theoretical calculations were applied to investigate the energetics related to the formation, nucleation, and degassing of gaseous and volatile fission products (Kr, Xe and I) in molten U–10Zr alloy. The molecular dynamics (MD) simulations were applied to generate equilibrium configurations. The density functional theory (DFT) calculations were used to build atomistic models including molten U–10Zr alloy as well as its fission products substituted systems. The vacancy formation in liquid U–10Zr alloy were studied using DFT calculations, with average Gibbs free formation energies at 8.266 and 6.333 eV for U- and Zr-vacancies, respectively. And the interaction energies were −1.911 eV, −2.390 eV, and −1.826 eV for the I–I, Xe–Xe, and Kr–Kr interaction in lattice when two of the adjacent uranium atoms were substituted by gaseous atoms. So it could be concluded that the interaction between I, Kr, and Xe in lattice is powerful than the interaction between these two atoms and the other lattice atoms in U–10Zr.
