Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
First-principles study of hydrogen diffusion in alpha-Al2O3 and liquid alumina
KTH, Superseded Departments, Physics.ORCID iD: 0000-0001-7531-3210
KTH, Superseded Departments, Physics.ORCID iD: 0000-0002-2076-5911
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.
Show others and affiliations
2004 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 69, no 2Article in journal (Refereed) Published
Abstract [en]

We have studied the energetics and mobility of neutral hydrogen in alumina Al2O3 using ab initio density-functional calculations. The mobility of hydrogen was studied in corundum (alpha-Al2O3) as well as in liquid alumina. Using both static as well as molecular-dynamics calculations, and applying classical transition state theory, we derive the temperature-dependent diffusivity of hydrogen in alpha-Al2O3 as D(T)=(21.7x10(-8) m(2)/s)exp(-1.24 eV/kT). The corresponding diffusivity of hydrogen in liquid/amorphous alumina, derived directly from ab initio molecular dynamics calculations, is D(T)=(8.71x10(-7) m(2)/s)exp(-0.91 eV/kT). The computed diffusivity compares very well to experimental data. We conclude that diffusion of neutral hydrogen through the bulk of alumina is a good approximation of the mechanism for hydrogen mobility in corrosion scales. The representation of grain-boundary structures by amorphous alumina is, probably, realistic at higher temperatures.

Place, publisher, year, edition, pages
2004. Vol. 69, no 2
Keyword [en]
molecular-dynamics simulation, total-energy calculations, wave basis-set, cvd kappa-al2o3, transition, transformation, crystals, surface, metals, al2o3
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-23172DOI: 10.1103/PhysRevB.69.024302ISI: 000188947300039OAI: oai:DiVA.org:kth-23172DiVA: diva2:341870
Note
QC 20100525 QC 20111031Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Authority records BETA

Belonoshko, Anatoly B.Rosengren, AndersLeygraf, Christofer

Search in DiVA

By author/editor
Belonoshko, Anatoly B.Rosengren, AndersDong, QianHultquist, GunnarLeygraf, Christofer
By organisation
PhysicsMaterials Science and Engineering
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 212 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf