@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 Shang, {S. L.} and G. Lindwall and Liu, {Z. K.}",
note = "Funding Information: This work was funded by the Cross-Cutting Technologies Program at the National Energy Technology Laboratory , managed by Susan Maley (Technology Manager) and Charles Miller (Technical Monitor). The Research was executed through NETL Office of Research and Development's Innovative Process Technologies (IPT) Field Work Proposal. This work was also partially supported at The Pennsylvania State University and the University of Pittsburgh by NETL through the RES Contract No. DE-FE00400. First-principles calculations were carried out partially on the CyberStar cluster at the Pennsylvania State University funded by NSF through Grant No. OCI-0821527 , and partially on the resources of NERSC supported by the Office of Science of the US DOE under the Contract No. DE-AC02-05CH11231. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",
year = "2017",
month = dec,
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",
}