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 α-Al 2O3 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KTH, Superseded Departments, Physics.ORCID iD: 0000-0001-7531-3210
KTH, Superseded Departments, Physics.ORCID iD: 0000-0002-2076-5911
KTH, Superseded Departments, Materials Science and Engineering.
KTH, Superseded Departments, Materials Science and Engineering.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, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 69, no 2, 243021-243026 p.Article 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 (α-Al2O 3) 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 α-Al 2O3 as D(T)=(21.7 × 10-8 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)=(8.71 × 10-7 m2/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, 243021-243026 p.
Keyword [en]
aluminum oxide, hydrogen, ab initio calculation, article, corrosion, density functional theory, diffusion, energy transfer, molecular dynamics, temperature dependence
National Category
Corrosion Engineering
Identifiers
URN: urn:nbn:se:kth:diva-157786Scopus ID: 2-s2.0-1442288069OAI: oai:DiVA.org:kth-157786DiVA: diva2:771858
Note

QC 20141215

Available from: 2014-12-15 Created: 2014-12-15 Last updated: 2017-12-05Bibliographically approved

Open Access in DiVA

No full text

Scopus

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
Corrosion Engineering

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 137 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