First-principles studies on vacancy-modified interstitial diffusion mechanism of oxygen in nickel, associated with large-scale atomic simulation techniques

Journal Article · Tue Jan 28 00:00:00 EST 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4861380· OSTI ID:1165036

Fang, H Z; Shang, S L; Wang, Y; Liu, Z K; Alfonso, D; Alman, D E; Shin, Y K; Zou, C Y; van Duin, A C; Lei, Y K; Wang, G F

• Research Organization: National Energy Technology Lab. (NETL), Pittsburgh, PA, and Morgantown, WV (United States). In-house Research
• Sponsoring Organization: USDOE Office of Fossil Energy (FE)
• DOE Contract Number: DE-FE0004000
• OSTI ID: 1165036
• Report Number(s): A-UNIV-PUB-091; JAPIAU
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 4; ISSN 0021-8979
• Publisher: American Institute of Physics (AIP)
• Country of Publication: United States
• Language: English