A noncollinear density functional theory ansatz for the phononic and thermodynamic properties of α-Pu

IF 3.2 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-09-15 DOI:10.1016/j.jnucmat.2025.156151

Alexander R. Muñoz , W. Adam Phelan , Matthew S. Cook , Greta L. Chappell , Paul H. Tobash , David C. Arellano , Derek V. Prada , Travis E. Jones , Sven P. Rudin

引用次数: 0

Abstract

Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory calculations, we study the thermodynamic properties of α-Pu. To do this, we build on recent work in the literature by introducing a novel noncollinear magnetic ansatz for α-Pu's ground state. We show that the noncollinear ansatz improves the description of the experimental phonon density of states, heat capacity, and thermal expansion over previous results obtained with a collinear ansatz. Despite lacking a bond-equivalent picture of the bonding, these new results for α-Pu, along with recent results on δ-Pu, demonstrate the efficacy of noncollinear ansatzes for the description of plutonium.

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用非共线密度泛函理论分析了α-Pu的声子和热力学性质

钚的相图包含复杂的结构和相互作用，这使得描述其基态性质变得难以捉摸。利用全电子密度泛函理论计算，研究了α-Pu的热力学性质。为了做到这一点，我们在最近的文献工作的基础上，引入了一种新的α-Pu基态的非线性磁分析。我们表明，与以前用共线分析得到的结果相比，非线性共线分析改善了实验声子态密度、热容和热膨胀的描述。尽管缺乏键的等效图，这些α-Pu的新结果，以及最近δ-Pu的结果，证明了非共线分析对描述钚的有效性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Nuclear Materials 工程技术-材料科学：综合

CiteScore

5.70

自引率

25.80%

发文量

601

审稿时长

63 days

期刊介绍： The Journal of Nuclear Materials publishes high quality papers in materials research for nuclear applications, primarily fission reactors, fusion reactors, and similar environments including radiation areas of charged particle accelerators. Both original research and critical review papers covering experimental, theoretical, and computational aspects of either fundamental or applied nature are welcome. The breadth of the field is such that a wide range of processes and properties in the field of materials science and engineering is of interest to the readership, spanning atom-scale processes, microstructures, thermodynamics, mechanical properties, physical properties, and corrosion, for example. Topics covered by JNM Fission reactor materials, including fuels, cladding, core structures, pressure vessels, coolant interactions with materials, moderator and control components, fission product behavior. Materials aspects of the entire fuel cycle. Materials aspects of the actinides and their compounds. Performance of nuclear waste materials; materials aspects of the immobilization of wastes. Fusion reactor materials, including first walls, blankets, insulators and magnets. Neutron and charged particle radiation effects in materials, including defects, transmutations, microstructures, phase changes and macroscopic properties. Interaction of plasmas, ion beams, electron beams and electromagnetic radiation with materials relevant to nuclear systems.