Density functional theory simulation study of Fe solutes in hcp zirconium: Magnetic and electronic properties

IF 2.8 2区工程技术 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Nuclear Materials Pub Date : 2025-03-14 DOI:10.1016/j.jnucmat.2025.155755

Junting Zhang, Andrew Horsfield, Mark Wenman

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引用次数: 0

Abstract

Fe is added to improve corrosion resistance of most commercial Zr alloys. This work aims to study Fe solute stability in different interstitial and substitutional sites in hcp α-Zr lattice and Fe solute ferromagnetic properties within these sites using density functional theory (DFT). A relationship between the electronic and magnetic properties of these Fe solutes and their Zr host atom neighbours was found. The stability of the sites, ranked from most to least stable, is as follows: octahedral, substitutional, basal crowdion, basal octahedral, tetrahedral, and basal tetrahedral. An additional off-site substitutional position was examined to evaluate the influence of Fe solute position on the magnetic properties in Zr. The correlation between the stability of interstitial sites and the amount of charge taken from the surrounding Zr atoms was found using Bader charge analysis. From the perspective of magnetic properties, for all tested sites, only the high symmetry Fe substitution remains magnetised in the Zr lattice. Comparison between the local density of states of the Fe defects and their Zr neighbours suggests the interaction between the d-orbitals of Zr and Fe atoms suppresses the local magnetic moment on Fe interstitials.

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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.