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":"arxiv-2409.09014","DOIUrl":null,"url":null,"abstract":"We use density functional methods to identify the atomic configurations of H\nand D atoms trapped by O impurities and embedded in bulk Nb. We calculate the\ndouble-well potential for O-H and O-D impurities, wave functions, and tunnel\nsplittings for H and D atoms. Our results are in agreement with those obtained\nfrom analysis of heat capacity and neutron scattering measurements on Nb with\nlow concentrations of O-H and O-D.","PeriodicalId":501234,"journal":{"name":"arXiv - PHYS - Materials Science","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv - PHYS - Materials Science","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/arxiv-2409.09014","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","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 and embedded in bulk Nb. We calculate the
double-well potential for O-H and O-D impurities, wave functions, and tunnel
splittings for H and D atoms. Our results are in agreement with those obtained
from analysis of heat capacity and neutron scattering measurements on Nb with
low concentrations of O-H and O-D.
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