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Monovacancy in copper: Trapping efficiency for hydrogen and oxygen impurities
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-9920-5393
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Materials Technology.ORCID iD: 0000-0002-8494-3983
2014 (English)In: Computational materials science, ISSN 0927-0256, Vol. 84, 122-128 p.Article in journal (Refereed) Published
Abstract [en]

The structure and binding energy of vacancy-impurity complexes in copper are studied using first-principles calculations based on density functional theory. A single vacancy is found to be able to trap up to six hydrogen atoms which tend to be situated inside the vacancy at off-center positions (related to the octahedral interstitial positions of the ideal fcc lattice). The binding energy of an H atom dissolved in the Cu lattice (octahedral interstitial position) to a vacancy is calculated to be about 0.24 eV, practically independent of the number of H atoms already trapped by the vacancy, up to the saturation with 6 hydrogens. For an oxygen impurity in Cu, a monovacancy is shown to be a deep trap (with a binding energy of 0.95 eV). The position of a trapped O atom inside a vacancy is off-center, almost a half-way from the nearest octahedral interstitial to the vacancy center. Such a vacancy-O cluster is shown to be a deep trap for dissolved hydrogen (the calculated binding energy is 1.23 eV). The trapping results in the formation of an OH-group, where the H atom is situated near the vacancy center, and the O atom is displaced from the center along a 〈100〉 direction towards a nearby octahedral interstitial position. Further hydrogenation of the monovacancy-OH cluster is calculated to be energetically unfavourable. McNabb-Forster's equations are generalised to describe the competition between a deep hydrogen trap and a shallow one. It is demonstrated that the deep trap is almost fully filled, which explains why some of hydrogen is strongly bound and cannot be removed without vacuum treatment at elevated temperatures.

Place, publisher, year, edition, pages
2014. Vol. 84, 122-128 p.
Keyword [en]
Ab initio calculations, Hydrogen trapping, Point defects
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-140799DOI: 10.1016/j.commatsci.2013.11.065ISI: 000331086500016ScopusID: 2-s2.0-84891613792OAI: diva2:693118

QC 20140203

Available from: 2014-02-03 Created: 2014-01-31 Last updated: 2014-03-21Bibliographically approved

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Korzhavyi, Pavel A.Sandström, Rolf
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