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First-principles study of hydrogen diffusion in α-Al 2O3 and liquid alumina
KTH, Tidigare Institutioner, Fysik.ORCID-id: 0000-0001-7531-3210
KTH, Tidigare Institutioner, Fysik.ORCID-id: 0000-0002-2076-5911
KTH, Tidigare Institutioner, Materialvetenskap.
KTH, Tidigare Institutioner, Materialvetenskap.
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2004 (Engelska)Ingår i: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 69, nr 2, s. 243021-243026Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2004. Vol. 69, nr 2, s. 243021-243026
Nyckelord [en]
aluminum oxide, hydrogen, ab initio calculation, article, corrosion, density functional theory, diffusion, energy transfer, molecular dynamics, temperature dependence
Nationell ämneskategori
Korrosionsteknik
Identifikatorer
URN: urn:nbn:se:kth:diva-157786DOI: 10.1103/PhysRevB.69.024302Scopus ID: 2-s2.0-1442288069OAI: oai:DiVA.org:kth-157786DiVA, id: diva2:771858
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QC 20141215

Tillgänglig från: 2014-12-15 Skapad: 2014-12-15 Senast uppdaterad: 2020-03-05Bibliografiskt granskad

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Belonoshko, Anatoly B.Rosengren, AndersLeygraf, Christofer

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Belonoshko, Anatoly B.Rosengren, AndersDong, QianHultquist, GunnarLeygraf, Christofer
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