First-principles DFT modeling of nuclear fuel materials
First-principles DFT modeling of nuclear fuel materials
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DOI：
10.1007/s10853-012-6471-6
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发表时间：
2012-04
影响因子：
4.5
通讯作者：
X. Liu;D. Andersson;B. Uberuaga
中科院分区：
文献类型：
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作者：
X. Liu;D. Andersson;B. Uberuaga
我们回顾了核燃料材料第一原理密度泛函理论 (DFT) 建模的现状。基于 DFT 的第一性原理建模已成为一种定量严格的方法，已广泛用于研究这些材料。核燃料 DFT 建模的主要挑战在于锕系材料的电子性质。讨论了 DFT +U 方法以及常规 DFT 方法，包括非自旋极化和自旋极化处理。评审主题包括体积和内在缺陷特性、裂变产物的稳定性、裂变气体（氙）传输的建模以及二氧化铀和替代材料中裂变产物的非平衡行为。此外，还回顾了替代燃料形式（包括氮化铀、碳化铀和金属燃料）的 DFT 建模活动。还讨论了 DFT 解决的经验势计算的一些局限性。
We review the state of first-principles density functional theory (DFT) modeling of nuclear fuel materials. DFT-based first-principles modeling has emerged as a quantitatively rigorous method that has been widely used to study these materials. The main challenge in DFT modeling of nuclear fuels lies in thefelectron nature of actinide materials. DFT +Umethods along with regular DFT methods including both non-spin-polarized and spin-polarized treatments are discussed. The review topics include bulk and intrinsic defects properties, stability of fission products, modeling of fission gas (xenon) transport, and non-equilibrium behavior of fission products in uranium dioxide and surrogate materials. In addition, DFT modeling activity in alternative fuel forms including uranium nitride, uranium carbide, and metal fuels is reviewed. Some of the limitations of empirical potential calculations addressed by DFT are also discussed.