溶液强化铌基合金中氢相互作用的直接内部回收

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

Journal of Nuclear Materials Pub Date : 2025-04-10 DOI:10.1016/j.jnucmat.2025.155808

Z.J. Bergstrom , J. Henry , A. Basaran , C. Monton , T. Abrams , B. Grierson

{"title":"溶液强化铌基合金中氢相互作用的直接内部回收","authors":"Z.J. Bergstrom , J. Henry , A. Basaran , C. Monton , T. Abrams , B. Grierson","doi":"10.1016/j.jnucmat.2025.155808","DOIUrl":null,"url":null,"abstract":"<div><div>Group 5 metals are promising candidates for hydrogen (H) separation due to their exceptionally high permeability. However, they are prone to fracture-failure caused by H-induced embrittlement which limits their application. First-principles calculations were used to assess the effect of alloying element density in niobium-tungsten (Nb-W), niobium-nickel (Nb-Ni), and niobium-iron (Nb-Fe) alloys on H solubility, diffusivity, and permeability. Ground state energy calculations were performed to assess the average heat of solution and nudged elastic band calculations were performed to assess migration barriers between adjacent H interstitial positions. Migration barriers were used to parameterize a kinetic Monte Carlo diffusion model. Results show diminished H solubility and diffusivity with increasing dopant concentration. H delocalization and enhanced trapping are observed for Ni and Fe dopants, resulting in dramatic reduction in diffusivity and permeability. Nb-W alloys show high permeability and no enhanced trapping, suggesting Nb-W alloys may reduce H-induced embrittlement of membranes in metal foil pumps (MFP).</div></div>","PeriodicalId":373,"journal":{"name":"Journal of Nuclear Materials","volume":"612 ","pages":"Article 155808"},"PeriodicalIF":2.8000,"publicationDate":"2025-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Hydrogen interactions in solution-strengthened niobium-based alloys for direct internal recycling\",\"authors\":\"Z.J. Bergstrom , J. Henry , A. Basaran , C. Monton , T. Abrams , B. Grierson\",\"doi\":\"10.1016/j.jnucmat.2025.155808\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Group 5 metals are promising candidates for hydrogen (H) separation due to their exceptionally high permeability. However, they are prone to fracture-failure caused by H-induced embrittlement which limits their application. First-principles calculations were used to assess the effect of alloying element density in niobium-tungsten (Nb-W), niobium-nickel (Nb-Ni), and niobium-iron (Nb-Fe) alloys on H solubility, diffusivity, and permeability. Ground state energy calculations were performed to assess the average heat of solution and nudged elastic band calculations were performed to assess migration barriers between adjacent H interstitial positions. Migration barriers were used to parameterize a kinetic Monte Carlo diffusion model. Results show diminished H solubility and diffusivity with increasing dopant concentration. H delocalization and enhanced trapping are observed for Ni and Fe dopants, resulting in dramatic reduction in diffusivity and permeability. Nb-W alloys show high permeability and no enhanced trapping, suggesting Nb-W alloys may reduce H-induced embrittlement of membranes in metal foil pumps (MFP).</div></div>\",\"PeriodicalId\":373,\"journal\":{\"name\":\"Journal of Nuclear Materials\",\"volume\":\"612 \",\"pages\":\"Article 155808\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2025-04-10\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nuclear Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S002231152500203X\",\"RegionNum\":2,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nuclear Materials","FirstCategoryId":"5","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S002231152500203X","RegionNum":2,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

5族金属由于其异常高的渗透性而成为氢(H)分离的有希望的候选者。然而，它们容易因h致脆化而导致断裂破坏，这限制了它们的应用。采用第一性原理计算来评估铌钨（Nb-W）、铌镍（Nb-Ni）和铌铁（Nb-Fe）合金中合金元素密度对H溶解度、扩散率和渗透率的影响。基态能量计算用于评估平均溶液热，微推弹性带计算用于评估相邻H间隙位置之间的迁移屏障。利用迁移障碍对动力学蒙特卡罗扩散模型进行了参数化。结果表明，随着掺杂浓度的增加，H的溶解度和扩散系数降低。在Ni和Fe掺杂剂中观察到H的离域和增强的俘获，导致扩散率和渗透率急剧降低。Nb-W合金具有较高的磁导率和不增强的俘获性，表明Nb-W合金可以降低金属箔泵（MFP）膜的h致脆。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Hydrogen interactions in solution-strengthened niobium-based alloys for direct internal recycling

Group 5 metals are promising candidates for hydrogen (H) separation due to their exceptionally high permeability. However, they are prone to fracture-failure caused by H-induced embrittlement which limits their application. First-principles calculations were used to assess the effect of alloying element density in niobium-tungsten (Nb-W), niobium-nickel (Nb-Ni), and niobium-iron (Nb-Fe) alloys on H solubility, diffusivity, and permeability. Ground state energy calculations were performed to assess the average heat of solution and nudged elastic band calculations were performed to assess migration barriers between adjacent H interstitial positions. Migration barriers were used to parameterize a kinetic Monte Carlo diffusion model. Results show diminished H solubility and diffusivity with increasing dopant concentration. H delocalization and enhanced trapping are observed for Ni and Fe dopants, resulting in dramatic reduction in diffusivity and permeability. Nb-W alloys show high permeability and no enhanced trapping, suggesting Nb-W alloys may reduce H-induced embrittlement of membranes in metal foil pumps (MFP).

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

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.