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Volumn 59, Issue 2, 1999, Pages 797-810

Ab initio study of structural and electronic properties of yttria-stabilized cubic zirconia

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EID: 0000273760     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.797     Document Type: Article
Times cited : (287)

References (103)
  • 1
    • 85038320768 scopus 로고    scopus 로고
    • Science and Technology of Zirconia II, edited by A. Heuer and L. W. Hobbs, Advances in Ceramics, Vol. 12 (The American Ceramic Society, Westerville, OH, 1984). Science and Technology of Zirconia, edited by A. Heuer and L. W. Hobbs, Advances in Ceramics, Vol. 3 (The American Ceramic Society, Westerville, OH, 1981);
    • Science and Technology of Zirconia, edited by A. Heuer and L. W. Hobbs, Advances in Ceramics, Vol. 3 (The American Ceramic Society, Westerville, OH, 1981);Science and Technology of Zirconia II, edited by A. Heuer and L. W. Hobbs, Advances in Ceramics, Vol. 12 (The American Ceramic Society, Westerville, OH, 1984).
  • 60
    • 85038290029 scopus 로고    scopus 로고
    • We have used the code CPMD, version 3.0, developed by J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello, and M. Tuckerman, at MPI für Festkörperforschung and IBM Zurich Research Laboratory (1990-1996).
    • We have used the code CPMD, version 3.0, developed by J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedecker, M. Parrinello, and M. Tuckerman, at MPI für Festkörperforschung and IBM Zurich Research Laboratory (1990-1996).
  • 65
    • 85038323711 scopus 로고    scopus 로고
    • As reported in Ref. 54 the calculated bond length of the ZrO molecule is 3.235 Å by including the (Formula presented) and (Formula presented) states of Zr in the valence and 2.848 Å by freezing the (Formula presented) and (Formula presented) states in the core. The experimental ZrO bond length is 3.234 Å [K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)].
    • As reported in Ref. 54 the calculated bond length of the ZrO molecule is 3.235 Å by including the (Formula presented) and (Formula presented) states of Zr in the valence and 2.848 Å by freezing the (Formula presented) and (Formula presented) states in the core. The experimental ZrO bond length is 3.234 Å [K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)].
  • 75
    • 0000573680 scopus 로고
    • Acta Crystallogr.D. K. Smith and H. W. Newkirk, 18, 983 (1965).
    • (1965) , vol.18 , pp. 983
    • Smith, D.K.1    Newkirk, H.W.2
  • 84
    • 85038301099 scopus 로고
    • ), and reference therein.
    • L. Liu, Earth Planet. Sci. Lett. 44, 300 (1979), and reference therein.
    • (1979) Earth Planet. Sci. Lett. , vol.44 , pp. 300
    • Liu, L.1
  • 86
    • 85038296051 scopus 로고    scopus 로고
    • The transition pressure is given by the pressure at which the enthaply (Formula presented) of the two phases is equal. In a previous theoretical work on zirconia (Ref. 71) the transition pressure is erroneously computed by equating the energies and not the enthalpies of the two phases.
    • The transition pressure is given by the pressure at which the enthaply (Formula presented) of the two phases is equal. In a previous theoretical work on zirconia (Ref. 71) the transition pressure is erroneously computed by equating the energies and not the enthalpies of the two phases.
  • 88
    • 85038320875 scopus 로고    scopus 로고
    • The geometry optimization have been performed by using the Broyden-Fletcher-Goldfarb-Shanno algorithm (Ref. 57). For the sample A0 we also checked that the structure does not change by annealing at 1900 K for 1.3 ps.
    • The geometry optimization have been performed by using the Broyden-Fletcher-Goldfarb-Shanno algorithm (Ref. 57). For the sample A0 we also checked that the structure does not change by annealing at 1900 K for 1.3 ps.
  • 96
    • 0003413619 scopus 로고
    • Pergamon, New York A. F. Trotman-Dickenson R. Nyholm H. P. Emeléus J. P. Bailer
    • D. C. Bradley and P. Thornton, in Comprehesive Inorganic Chemistry, edited by J. P. Bailer, H. P. Emeléus, R. Nyholm, and A. F. Trotman-Dickenson (Pergamon, New York, 1973).
    • (1973) Comprehesive Inorganic Chemistry
    • Bradley, D.C.1    Thornton, P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.