@article{8800cb0ec11f48d989556ad7838a7cd4,
title = "Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study",
abstract = "Diffusivity of interstitial oxygen (O) in bcc iron (Fe) with and without the effect of vacancy has been investigated in terms of first-principles calculations within the framework of transition state theory. Examination of migration pathway and phonon results indicates that O in octahedral interstice is always energetically favorable (minimum energy) with and without vacancy. It is found that vacancy possesses an extremely high affinity for O in bcc Fe, increasing dramatically the energy barrier (~80%) for O migration, and in turn, making the predicted diffusion coefficient of O in bcc Fe in favorable accord with experiments.",
author = "Shang, {S. L.} and Fang, {H. Z.} and J. Wang and Guo, {C. P.} and Y. Wang and Jablonski, {P. D.} and Y. Du and Liu, {Z. K.}",
note = "Funding Information: This work was funded by the Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL), managed by Susan Maley (Technology Manager) and Charles Miller (Technical Monitor). The Research was executed through NETL Office of Research and Development{\textquoteright}s Innovative Process Technologies (IPT) Field Work Proposal. This work was financially supported at The Pennsylvania State University by NETL through the RES Contract No. DE-FE00400, and also by the U.S. Natural Science Foundation (NSF) through Grant Nos. CHE-1230924 and DMR-1310289. First-principles calculations were carried out partially on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at the Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the US DOE under contract No. DE-AC02-05CH11231. ZKL and YD would like to thank the support from National Natural Science Foundation of China (NSFC) with Grant No. 51028101. 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.",
year = "2014",
month = jun,
doi = "10.1016/j.corsci.2014.02.009",
language = "English (US)",
volume = "83",
pages = "94--102",
journal = "Corrosion Science",
issn = "0010-938X",
publisher = "Elsevier Ltd",
}