메뉴 건너뛰기




Volumn 116, Issue 35, 2012, Pages 18605-18611

The intrinsic defects, disordering, and structural stability of Ba xSr 1-xCo yFe 1-yO 3-δ perovskite solid solutions

Author keywords

[No Author keywords available]

Indexed keywords

CANDIDATE MATERIALS; DECOMPOSITION ENERGY; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GENERAL METHODOLOGIES; HEXAGONAL PEROVSKITE; HEXAGONAL PHASE; INTRINSIC DEFECTS; LATTICE INSTABILITY; LOW TEMPERATURES; OXIDE PHASIS; OXYGEN NON-STOICHIOMETRY; OXYGEN SEPARATION; OXYGEN TRANSPORT; PEROVSKITE SOLID SOLUTIONS; STRUCTURAL DISORDERING; STRUCTURAL STABILITIES; VACANCY FORMATION ENERGIES;

EID: 84865974746     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304055s     Document Type: Article
Times cited : (57)

References (30)
  • 24
    • 84855328405 scopus 로고    scopus 로고
    • Solid Oxide Fuel Cells 12 (SOFC-XII)
    • We note that our preliminary calculations reported in Kuklja, M. M.; Mastrikov, Y. A.; Rashkeev, S. N.; Kotomin, E. A. ECS Trans., 2011, 35 (Solid Oxide Fuel Cells 12 (SOFC-XII)) 2077-2084, demonstrated the similar trends and achieved the same conclusions regarding Frenkel disorder. However, Frenkel defect energies were probed in simplified models in which a distant pair of defects was represented as a superposition of two isolated vacancy and interstitial defects, each calculated in a 40-atom supercell. The current study presents refined, more sophisticated modeling of vacancy-interstitial pairs that are placed in a 320-atom supercell at short (close pair) and long (distant pair) distances, which allows for unambiguous interpretation of the obtained results.
    • (2011) ECS Trans. , vol.35 , pp. 2077-2084
    • Kuklja, M.M.1    Mastrikov, Y.A.2    Rashkeev, S.N.3    Kotomin, E.A.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.