Effects of Cr and W additions on the stability and migration of He in bcc Fe: A first-principles study
2016 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 123, 85-92 p.Article in journal (Refereed) Published
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.
Iron, Helium, Chromium, Tungsten, Vacancy, Diffusion, Diffusivity
Other Engineering and Technologies
IdentifiersURN: 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
FunderSwedish Research CouncilSwedish Foundation for Strategic Research
QC 201609022016-09-022016-09-022016-09-02Bibliographically approved