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

Journal of Applied Physics

Volumn 115, Issue 4, 2014, Pages

  Fang, H Z ^a,b   Shang, S L ^a,b   Wang, Y ^a,b   Liu, Z K ^a,b   Alfonso, D ^a   Alman, D E ^a   Shin, Y K ^a,c   Zou, C Y ^a,c   Van Duin, A C T ^a,c   Lei, Y K ^a,d   Wang, G F ^a,d  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

^c The Center for Nanotechnology Education and Utilization   (United States)

^d PA 15260   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING ENERGY; CALCULATIONS; DIFFUSION; NICKEL; OXYGEN;

ATOMIC SIMULATIONS; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; INTERSTITIAL DIFFUSION; MIGRATION BARRIERS; MINIMUM ENERGY PATHWAYS; ORDERS OF MAGNITUDE; VACANCY CONCENTRATION;

OXYGEN VACANCIES;

EID: 84897114947     PISSN: 00218979     EISSN: 10897550     Source Type: Journal    
DOI: 10.1063/1.4861380     Document Type: Article

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