First principle study of hydrogen diffusion in equilibrium rutile, rutile with deformation twins and fluorite polymorph of Mg hydride

International Journal of Hydrogen Energy

Volumn 36, Issue 18, 2011, Pages 11802-11809

  Tao, S X ^a   Kalisvaart, W P ^b   Danaie, M ^b   Mitlin, D ^b   Notten, P H L ^a   Van Santen, R A ^a   Jansen, A P J ^a  

^a EINDHOVEN UNIVERSITY OF TECHNOLOGY   (Netherlands)

^b UNIVERSITY OF ALBERTA   (Canada)

Author keywords

Density functional theory; Diffusion; Hydrogen storage; Magnesium

Indexed keywords

DEFORMATION TWIN; DIFFUSION RATE; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLE STUDY; FLUORITE STRUCTURE; GENERAL TRENDS; HYDROGEN DIFFUSION; HYDROGEN DIFFUSION BARRIERS; HYDROGEN KINETICS; HYDROGEN VACANCIES; INTERSTITIAL SITES; OCTAHEDRAL SITES;

BALL MILLING; DEFORMATION; DIFFUSION BARRIERS; FLUORSPAR; HYDRIDES; HYDROGEN; MAGNESIUM; OXIDE MINERALS; TRANSPORT PROPERTIES; VACANCIES;

HYDROGEN STORAGE;

EID: 80052145787     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2011.06.075     Document Type: Article

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