First principles modeling of stability mechanism of nonstoichiometric uranium dioxide

Computational Materials Science

Volumn 49, Issue 4 SUPPL., 2010, Pages

  Chen, Ying ^a,b   Geng, Hua Y ^c   Kaneta, Yasunori ^a   Kinoshita, Motoyasu ^d   Iwata, Shuichi ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b Materials Phases Data System   (Switzerland)

^c RESEARCH CENTER OF LASER FUSION   (China)

^d CENTRAL RESEARCH INSTITUTE OF ELECTRIC POWER INDUSTRY   (Japan)

Author keywords

Defects; First principles; Nonstoichiometric; Stability; Uranium dioxide

Indexed keywords

CALCULATIONS; CONVERGENCE OF NUMERICAL METHODS; DEFECTS; GROUND STATE; OXYGEN; STABILITY; TEMPERATURE; URANIUM DIOXIDE;

FIRST PRINCIPLES; FIRST PRINCIPLES MODELS; FIRST-PRINCIPLES CALCULATION; NON-STOICHIOMETRIC; OXYGEN CONCENTRATIONS; OXYGEN INTERSTITIALS; STABILITY MECHANISMS; STABLE CONFIGURATION;

OXYGEN VACANCIES;

EID: 84859887621     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2010.01.018     Document Type: Conference Paper

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