Energetics and concentration of defects in Gd2Ti 2O7 and Gd2Zr2O7 pyrochlore at high pressure

Acta Materialia

Volumn 59, Issue 4, 2011, Pages 1607-1618

  Wang, Jianwei ^a   Zhang, Fuxiang ^a   Lian, Jie ^b   Ewing, Rodney C ^a   Becker, Udo ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

^b RENSSELAER POLYTECHNIC INSTITUTE   (United States)

Author keywords

Density functional; High pressure; Order disorder phenomena; Oxides; Point defects

Indexed keywords

AMBIENT PRESSURES; ANTI-SITE DEFECT; COUPLED DEFECTS; DEFECT CLUSTERING; DEFECT CONCENTRATIONS; DEFECT FORMATION ENERGIES; DEFECT TYPE; DEFECT-DEFECT INTERACTIONS; DENSITY FUNCTIONALS; DILUTE LIMIT; FIRST-PRINCIPLES CALCULATION; FUNCTION OF PRESSURE; HIGH PRESSURE; INTERACTING DEFECTS; LOCAL STRUCTURE; ORDER-DISORDER PHENOMENA; PYROCHLORES;

GADOLINIUM; POINT DEFECTS; POSITIVE IONS; ZIRCONIUM;

DEFECTS;

EID: 78651391146     PISSN: 13596454     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.actamat.2010.11.025     Document Type: Article

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