A curved pathway for oxygen interstitial diffusion in aluminum

A. J. Ross, H. Z. Fang, Shunli Shang, G. Lindwall, Zi-kui Liu

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.

Original languageEnglish (US)
Pages (from-to)47-54
Number of pages8
JournalComputational Materials Science
Volume140
DOIs
StatePublished - Dec 1 2017

Fingerprint

Aluminum
Diffusion Coefficient
Oxygen
Pathway
interstitials
aluminum
oxygen
Metals
diffusion coefficient
Vacancy
Binding Energy
First-principles
Energy
Atoms
Energy barriers
Bond length
Binding energy
metals
Vacancies
atoms

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

@article{0a0989024de64d62825024938134b9a5,
title = "A curved pathway for oxygen interstitial diffusion in aluminum",
abstract = "The diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.",
author = "Ross, {A. J.} and Fang, {H. Z.} and Shunli Shang and G. Lindwall and Zi-kui Liu",
year = "2017",
month = "12",
day = "1",
doi = "10.1016/j.commatsci.2017.08.014",
language = "English (US)",
volume = "140",
pages = "47--54",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

A curved pathway for oxygen interstitial diffusion in aluminum. / Ross, A. J.; Fang, H. Z.; Shang, Shunli; Lindwall, G.; Liu, Zi-kui.

In: Computational Materials Science, Vol. 140, 01.12.2017, p. 47-54.

Research output: Contribution to journalArticle

TY - JOUR

T1 - A curved pathway for oxygen interstitial diffusion in aluminum

AU - Ross, A. J.

AU - Fang, H. Z.

AU - Shang, Shunli

AU - Lindwall, G.

AU - Liu, Zi-kui

PY - 2017/12/1

Y1 - 2017/12/1

N2 - The diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.

AB - The diffusion of interstitial oxygen (O) in fcc aluminum (Al) has been studied using first-principles and the diffusion coefficient has been calculated. Whereas interstitial atoms in fcc systems are typically found to hop directly between interstitial centres, the diffusion pathway for interstitial O in fcc Al was calculated to have a curved minimum energy pathway with an energy barrier of 0.95 eV. The barrier was found to be off-centre of a neighboring octahedral site. Also unlike the majority of fcc metals, O prefers to sit in the tetrahedral interstitial site as opposed to the octahedral site. The calculated O diffusion coefficient is on the same order of magnitude of the diffusion coefficient of O in other fcc metals. The preferred interstitial site, diffusion pathway and vacancy binding energy were found to be related to the bond length of O with neighboring Al atoms.

UR - http://www.scopus.com/inward/record.url?scp=85028524040&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85028524040&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2017.08.014

DO - 10.1016/j.commatsci.2017.08.014

M3 - Article

AN - SCOPUS:85028524040

VL - 140

SP - 47

EP - 54

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

ER -