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Effects of Cr and W additions on the stability and migration of He in bcc Fe: A first-principles study
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Dalian University of Technology, China.
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2016 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 123, 85-92 p.Article in journal (Refereed) Published
Abstract [en]

Density functional theory calculations have been performed to study the effects of alloying Cr and W on the stability and diffusivity of interstitial He impurity in body-centered cubic (bcc) Fe host lattice. The interaction between two close Cr/W atoms is repulsive. The relative stable position for an interstitial He remains the tetrahedral interstitial site in the presence Cr. Energetically, He prefers to locate far away from W inside Fe host lattice due to the strong repulsive interaction between He and W. On the other hand, the He migration barrier becomes lower in the presence of Cr (0.026 eV) and W(0.049 eV), as compared to 0.059 eV for pure Fe. Addition of Cr is benefit for He self-trapping, while W is against. The effective diffusivity of He decreases with increasing Cr and W concentrations. Moreover, the additions of Cr and W slightly hinder He being trapped by monovacancy.

Place, publisher, year, edition, pages
Elsevier, 2016. Vol. 123, 85-92 p.
Keyword [en]
Iron, Helium, Chromium, Tungsten, Vacancy, Diffusion, Diffusivity
National Category
Other Engineering and Technologies
Identifiers
URN: urn:nbn:se:kth:diva-191737DOI: 10.1016/j.commatsci.2016.06.019ISI: 000380306800014ScopusID: 2-s2.0-84976586993OAI: oai:DiVA.org:kth-191737DiVA: diva2:957530
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research
Note

QC 20160902

Available from: 2016-09-02 Created: 2016-09-02 Last updated: 2016-09-02Bibliographically approved

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