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Volumn 68, Issue 20, 2003, Pages

Surface phase diagram for Cr2O3(0001): Ab initio density functional study

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM; OXIDE; OXYGEN;

EID: 9644294874     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.201402     Document Type: Article
Times cited : (43)

References (34)
  • 3
    • 0010532644 scopus 로고    scopus 로고
    • M. Schutze, Corrosion and Environmental Degradation Vol. 1Wiley-VCH, Weinheim
    • P. Marcus and V. Maurice, in Passivity of Metals and Alloys, edited by M. Schutze, Corrosion and Environmental Degradation Vol. 1 (Wiley-VCH, Weinheim, 1999), p. 131.
    • (1999) Passivity of Metals and Alloys , pp. 131
    • Marcus, P.1    Maurice, V.2
  • 21
    • 85039003930 scopus 로고    scopus 로고
    • D. R. Gaskell, Introduction to the Thermodynamics of Materials (Taylor & Francis, New York, 2003)
    • D. R. Gaskell, Introduction to the Thermodynamics of Materials (Taylor & Francis, New York, 2003).
  • 22
    • 85039014697 scopus 로고    scopus 로고
    • 3, and (Formula presented) is the chemical potential of bulk metal Cr. This means that the gas pressure and temperature dependence of the surface phases (i.e., the surface phase diagram) can be obtained from the free energies of the solid phases. That is, the free energies of the gas molecules are not required. The reader is referred to Refs. 15 and 16 for a discussion of the relationship between the free energies and oxygen and metal-atom chemical potentials, and the link between the chemical potentials and first-principles calculations
    • 3, and (Formula presented) is the chemical potential of bulk metal Cr. This means that the gas pressure and temperature dependence of the surface phases (i.e., the surface phase diagram) can be obtained from the free energies of the solid phases. That is, the free energies of the gas molecules are not required. The reader is referred to Refs. 15 and 16 for a discussion of the relationship between the free energies and oxygen and metal-atom chemical potentials, and the link between the chemical potentials and first-principles calculations.
  • 31
    • 85039005979 scopus 로고    scopus 로고
    • The FP-LAPW numerical parameters are (Formula presented) and (Formula presented). For the (1 × 1) calculations, (Formula presented), and uniform k-point meshes with five points in the irreducible part of the Brillouin zone (IBZ) are taken. For the (Formula presented) calculations, we took a (Formula presented) with the APW + lo basis (Ref. 31) and two k points in the IBZ
    • The FP-LAPW numerical parameters are (Formula presented) and (Formula presented). For the (1 × 1) calculations, (Formula presented), and uniform k-point meshes with five points in the irreducible part of the Brillouin zone (IBZ) are taken. For the (Formula presented) calculations, we took a (Formula presented) with the APW + lo basis (Ref. 31) and two k points in the IBZ.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.