Abdulaziz Abogoda, W. A. Shelton, I. Vekhter, J. A. Sauls
{"title":"Hydrogen and deuterium tunneling in niobium","authors":"Abdulaziz Abogoda, W. A. Shelton, I. Vekhter, J. A. Sauls","doi":"10.1103/physrevb.111.l020103","DOIUrl":null,"url":null,"abstract":"We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities embedded in bulk Nb. The O atoms are located at the octahedral position in the Nb body-centered cubic (BCC) lattice, and H (D) atoms tunnel between two degenerate tetrahedral sites separated by a mirror plane. Using nudged elastic band (NEB) methods, we calculate the double-well potential for O-H and O-D impurities and the wave functions and tunnel splittings for H and D atoms. Our results agree with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D. <jats:supplementary-material> <jats:copyright-statement>Published by the American Physical Society</jats:copyright-statement> <jats:copyright-year>2025</jats:copyright-year> </jats:permissions> </jats:supplementary-material>","PeriodicalId":20082,"journal":{"name":"Physical Review B","volume":"32 1","pages":""},"PeriodicalIF":3.7000,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Review B","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1103/physrevb.111.l020103","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"Physics and Astronomy","Score":null,"Total":0}
引用次数: 0
Abstract
We use density functional methods to identify the atomic configurations of H and D atoms trapped by O impurities embedded in bulk Nb. The O atoms are located at the octahedral position in the Nb body-centered cubic (BCC) lattice, and H (D) atoms tunnel between two degenerate tetrahedral sites separated by a mirror plane. Using nudged elastic band (NEB) methods, we calculate the double-well potential for O-H and O-D impurities and the wave functions and tunnel splittings for H and D atoms. Our results agree with those obtained from analysis of heat capacity and neutron scattering measurements on Nb with low concentrations of O-H and O-D. Published by the American Physical Society2025
我们利用密度泛函方法确定了被嵌入块状铌中的 O 杂质困住的 H 原子和 D 原子的原子构型。O 原子位于铌体心立方（BCC）晶格中的八面体位置，而 H (D) 原子则在被镜面隔开的两个退化四面体位置之间穿行。我们使用点弹带（NEB）方法计算了 O-H 和 O-D 杂质的双阱势，以及 H 原子和 D 原子的波函数和隧道分裂。我们的结果与对含有低浓度 O-H 和 O-D 的铌的热容量分析和中子散射测量结果一致。 美国物理学会出版 2025
期刊介绍：
Physical Review B (PRB) is the world’s largest dedicated physics journal, publishing approximately 100 new, high-quality papers each week. The most highly cited journal in condensed matter physics, PRB provides outstanding depth and breadth of coverage, combined with unrivaled context and background for ongoing research by scientists worldwide.
PRB covers the full range of condensed matter, materials physics, and related subfields, including:
-Structure and phase transitions
-Ferroelectrics and multiferroics
-Disordered systems and alloys
-Magnetism
-Superconductivity
-Electronic structure, photonics, and metamaterials
-Semiconductors and mesoscopic systems
-Surfaces, nanoscience, and two-dimensional materials
-Topological states of matter
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
