Application of density functional theory in assessing properties of thoria and recycled fuels
Application of density functional theory in assessing properties of thoria and recycled fuels
复制标题
密度泛函理论在评估氧化钍和再生燃料性能中的应用
DOI：
10.1016/j.jnucmat.2012.10.009
复制
发表时间：
2013
影响因子：
3.1
通讯作者：
J. Szpunar
中科院分区：
文献类型：
--
作者：
B. Szpunar;J. Szpunar
提出了应用密度泛函理论 (DFT) 近似来评估回收铀和氧化钍燃料的机械和结构特性。使用基于局部密度近似加上 Hubbard U 的总能量技术，如 CASTEP 代码中所实现。 ThO2和UO2的晶格常数和机械模量的计算值与实验数据吻合。然而，只有非局部混合泛函（B3LYP）导致钍的带隙（6.9eV）更大，与实验（6eV）比使用LDA+U（6eV）方案计算的值（4.7eV）更好地一致。计算进一步扩展到研究 (Pu, U) 氧化物和 U3O8 的晶格常数，目前我们还没有实验数据。比较了ThO2、UO2和(Pu,U)氧化物的弹性模量。
The application of the Density Functional Theory (DFT) approximation to assess the mechanical and structural properties of recycled urania and thoria fuel is presented. The total energy technique based on the local density approximation plus Hubbard U as implemented in the CASTEP code is used. The calculated values of the lattice constants and mechanical moduli of ThO2and UO2agree with the experimental data. However only non-local hybrid functional (B3LYP) leads to a larger band gap (6.9eV) of thoria, in better agreement with experiment (6eV) than value (4.7eV) calculated using the LDA+U (6eV) scheme. The calculations are further expanded to study lattice constants of (Pu, U) oxides and U3O8for which we currently do not have experimental data. The elastic moduli of ThO2, UO2and (Pu, U) oxides are compared.