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Volumn 81, Issue 3, 1998, Pages 517-525

Thermodynamics of oxides with substitutional disorder: A microscopic model and evaluation of important energy contributions

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ENTROPY; GADOLINIUM COMPOUNDS; LIME; LITHIUM COMPOUNDS; MAGNESIA; MATHEMATICAL MODELS; ORDER DISORDER TRANSITIONS; STATISTICAL MECHANICS; SUBSTITUTION REACTIONS; THERMODYNAMIC STABILITY; ZIRCONIA;

EID: 0032023395     PISSN: 00027820     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1151-2916.1998.tb02369.x     Document Type: Review
Times cited : (31)

References (51)
  • 1
    • 0028382717 scopus 로고
    • Structure and Energetics of Alumina Surfaces Calculated from First Principles
    • I. Manssidis and M. J. Gillan, "Structure and Energetics of Alumina Surfaces Calculated from First Principles," J. Am. Ceram. Soc., 77 (2) 335-38 (1994).
    • (1994) J. Am. Ceram. Soc. , vol.77 , Issue.2 , pp. 335-338
    • Manssidis, I.1    Gillan, M.J.2
  • 3
    • 0001758902 scopus 로고    scopus 로고
    • First-Principles Study of a Tilt Grain Boundary in Rutile
    • I. Dawson, P. D. Bristowe, M-H. Lee, and M. C. Payne, "First-Principles Study of a Tilt Grain Boundary in Rutile," Phys. Rev. B, 54, 13727-33 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 13727-13733
    • Dawson, I.1    Bristowe, P.D.2    Lee, M.-H.3    Payne, M.C.4
  • 5
    • 0004451394 scopus 로고
    • z and Its Relation to Superconductivity
    • z and Its Relation to Superconductivity," Mol. Simul., 12, 141-53 (1994).
    • (1994) Mol. Simul. , vol.12 , pp. 141-153
    • Ceder, G.1
  • 10
    • 0000452056 scopus 로고
    • First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds
    • Plenum Press, New York
    • A. Zunger, "First-Principles Statistical Mechanics of Semiconductor Alloys and Intermetallic Compounds"; in Statics and Dynamics of Alloy Phase Transformations. Plenum Press, New York, 1994.
    • (1994) Statics and Dynamics of Alloy Phase Transformations
    • Zunger, A.1
  • 11
    • 0006747517 scopus 로고
    • Cluster Approach to Order-Disorder Transformations in Alloys
    • H. Ehrenreich and D. Turnbull, (Eds.). Academic Press, New York
    • D. de Fontaine, "Cluster Approach to Order-Disorder Transformations in Alloys"; pp. 33-176 in Solid State Physics. H. Ehrenreich and D. Turnbull, (Eds.). Academic Press, New York, 1994.
    • (1994) Solid State Physics , pp. 33-176
    • De Fontaine, D.1
  • 13
    • 0027558019 scopus 로고
    • A Derivation of the Ising Model for the Computation of Phase Diagrams
    • G. Ceder, "A Derivation of the Ising Model for the Computation of Phase Diagrams," Comput. Mater. Sci., 1 (2) 144-50 (1993).
    • (1993) Comput. Mater. Sci. , vol.1 , Issue.2 , pp. 144-150
    • Ceder, G.1
  • 14
    • 48549112275 scopus 로고
    • Generalized Cluster Description of Multicomponent Systems
    • J. M. Sanchez, F. Ducastelle, and D. Gratias, "Generalized Cluster Description of Multicomponent Systems, Physica A, 128, 334-50 (1984).
    • (1984) Physica A , vol.128 , pp. 334-350
    • Sanchez, J.M.1    Ducastelle, F.2    Gratias, D.3
  • 17
    • 0000338335 scopus 로고    scopus 로고
    • Contribution of the Vibrational Free Energy to Phase Stability in Substitutional Alloys: Methods and Trends
    • G. D. Garbulsky and G. Ceder, "Contribution of the Vibrational Free Energy to Phase Stability in Substitutional Alloys: Methods and Trends," Phys. Rev. B, 53 (14) 8993-9001 (1996).
    • (1996) Phys. Rev. B , vol.53 , Issue.14 , pp. 8993-9001
    • Garbulsky, G.D.1    Ceder, G.2
  • 18
    • 0002282682 scopus 로고
    • Linear-Programming Method for Obtaining Effective Cluster Interactions in Alloys from Total Energy Calculations: Application to the fcc Pd-V System
    • G. D. Garbulsky and G. Ceder, "Linear-Programming Method for Obtaining Effective Cluster Interactions in Alloys from Total Energy Calculations: Application to the fcc Pd-V System," Phys. Rev. B, 51 (1) 67-72 (1995).
    • (1995) Phys. Rev. B , vol.51 , Issue.1 , pp. 67-72
    • Garbulsky, G.D.1    Ceder, G.2
  • 19
    • 0000482765 scopus 로고
    • A Convergent Real-Space Expansion for Configurational Disorder in Ionic Systems
    • G. Ceder, G. D. Garbulsky, and P. D. Tepesch, "A Convergent Real-Space Expansion for Configurational Disorder in Ionic Systems," Phys. Rev. B, 51, 11257-61 (1995).
    • (1995) Phys. Rev. B , vol.51 , pp. 11257-11261
    • Ceder, G.1    Garbulsky, G.D.2    Tepesch, P.D.3
  • 20
    • 34548433670 scopus 로고
    • Theory of the Dielectric Constants of Alkali Halide Crystals
    • B. G. Dick and A. W. Overhauser, "Theory of the Dielectric Constants of Alkali Halide Crystals," Phys. Rev., 112, 90-103 (1958).
    • (1958) Phys. Rev. , vol.112 , pp. 90-103
    • Dick, B.G.1    Overhauser, A.W.2
  • 22
    • 0030078989 scopus 로고    scopus 로고
    • Pair Potentials in Atomistic Computer Simulations
    • V. Vitek, "Pair Potentials in Atomistic Computer Simulations," MRS Bull. 21, 20 (1996).
    • (1996) MRS Bull. , vol.21 , pp. 20
    • Vitek, V.1
  • 23
    • 0030080584 scopus 로고    scopus 로고
    • The Shell Model and Interatomic Potentials for Ceramics
    • M. Stoneham, J. Harding, and T. Harker, "The Shell Model and Interatomic Potentials for Ceramics," MRS Bull., 21, 29 (1996).
    • (1996) MRS Bull. , vol.21 , pp. 29
    • Stoneham, M.1    Harding, J.2    Harker, T.3
  • 24
    • 0008705549 scopus 로고
    • Molecular Dynamics Simulation of Fluoride-Perovskites
    • G. W. Watson, S. C. Parker, and A. Wall, "Molecular Dynamics Simulation of Fluoride-Perovskites," J. Phys.: Condens. Matter, 4, 2097-108 (1992).
    • (1992) J. Phys.: Condens. Matter , vol.4 , pp. 2097-2108
    • Watson, G.W.1    Parker, S.C.2    Wall, A.3
  • 25
    • 0001471777 scopus 로고
    • Computer Modelling of Phase Transitions in Minerals
    • S. C. Parker and G. D. Price, "Computer Modelling of Phase Transitions in Minerals, Adv. Solid State Chem., 1, 295-327 (1989).
    • (1989) Adv. Solid State Chem. , vol.1 , pp. 295-327
    • Parker, S.C.1    Price, G.D.2
  • 26
    • 0000717947 scopus 로고
    • Potential-Induced Breathing Model for the Elastic Moduli and High-Pressure Behavior of the Cubic Alkaline-Earth Oxides
    • M. J. Mehl, R. J. Hemley, and L. L. Boyer, "Potential-Induced Breathing Model for the Elastic Moduli and High-Pressure Behavior of the Cubic Alkaline-Earth Oxides," Phys. Rev. B, 33 (12) 8685-96 (1986).
    • (1986) Phys. Rev. B , vol.33 , Issue.12 , pp. 8685-8696
    • Mehl, M.J.1    Hemley, R.J.2    Boyer, L.L.3
  • 27
    • 0000816557 scopus 로고    scopus 로고
    • Transferable Atomistic Model to Describe the Energetics of Zirconia
    • M. Wilson, U. Schönberger, and M. Finnis, "Transferable Atomistic Model to Describe the Energetics of Zirconia," Phys. Rev. B, 54, 9147 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 9147
    • Wilson, M.1    Schönberger, U.2    Finnis, M.3
  • 28
    • 11944256577 scopus 로고
    • Iterative Minimization Techniques for Ab-Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients
    • M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, "Iterative Minimization Techniques for Ab-Initio Total Energy Calculations: Molecular Dynamics and Conjugate Gradients," Rev. Mod. Phys., 64, 1045 (1992).
    • (1992) Rev. Mod. Phys. , vol.64 , pp. 1045
    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
  • 29
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects," Phys. Rev. A, 140, 1133 (1965).
    • (1965) Phys. Rev. A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 30
    • 4243606192 scopus 로고
    • Unified Approach for Molecular Dynamics and Density Functional Theory
    • R. Car and M. Parrinello, "Unified Approach for Molecular Dynamics and Density Functional Theory," Phys. Rev. Lett., 55, 2471 (1985).
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 32
    • 20544463457 scopus 로고
    • Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism
    • D. Vanderbilt, "Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism," Phys. Rev. B, 41, 7892-95 (1990).
    • (1990) Phys. Rev. B , vol.41 , pp. 7892-7895
    • Vanderbilt, D.1
  • 33
    • 84956246254 scopus 로고
    • Adaptive Riemannian Metric for Plane-Wave Electronic Structure Calculations
    • F. Gygi, "Adaptive Riemannian Metric for Plane-Wave Electronic Structure Calculations," Europhys. Lett., 19, 617-22 (1992).
    • (1992) Europhys. Lett. , vol.19 , pp. 617-622
    • Gygi, F.1
  • 34
    • 33646638059 scopus 로고
    • Pseudopotential Methods in Condensed Matter Applications
    • W. E. Pickett, "Pseudopotential Methods in Condensed Matter Applications," Comput. Phys. Rep., 9, 115-98 (1989).
    • (1989) Comput. Phys. Rep. , vol.9 , pp. 115-198
    • Pickett, W.E.1
  • 35
    • 0003377890 scopus 로고
    • Total Energy Calculations in Solid State Physics
    • J. Ihm, "Total Energy Calculations in Solid State Physics," Rep. Prog. Phys., 51, 105-42 (1988).
    • (1988) Rep. Prog. Phys. , vol.51 , pp. 105-142
    • Ihm, J.1
  • 36
    • 0001634488 scopus 로고    scopus 로고
    • Tight-Binding Calculation of Formation Energies in Multicomponent Oxides: Application to the MgO-CaO Phase Diagram
    • A. F. Kohan and G. Ceder, "Tight-Binding Calculation of Formation Energies in Multicomponent Oxides: Application to the MgO-CaO Phase Diagram," Phys. Rev. B, 54 (2) 805-11 (1996).
    • (1996) Phys. Rev. B , vol.54 , Issue.2 , pp. 805-811
    • Kohan, A.F.1    Ceder, G.2
  • 39
    • 0000187202 scopus 로고
    • Modified Potential-Induced-Breathing Model of Potentials between Close-Shell Ions
    • H. Zhang and M. S. T. Bukowinski, "Modified Potential-Induced-Breathing Model of Potentials between Close-Shell Ions," Phys. Rev. B, 44 (6) 2495-503 (1991).
    • (1991) Phys. Rev. B , vol.44 , Issue.6 , pp. 2495-2503
    • Zhang, H.1    Bukowinski, M.S.T.2
  • 40
    • 0004395643 scopus 로고
    • A Model for the Configurational Thermodynamics in Ionic Systems
    • P. D. Tepesch, G. D. Garbulsky, and G. Ceder, "A Model for the Configurational Thermodynamics in Ionic Systems," Phys. Rev. Lett., 74, 2272-75 (1995).
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 2272-2275
    • Tepesch, P.D.1    Garbulsky, G.D.2    Ceder, G.3
  • 41
    • 0022118875 scopus 로고
    • Defects Structures and Migration Mechanisms in Oxide Pyrochlores
    • M. P. van Dijk and A. J. Burggraaf, "Defects Structures and Migration Mechanisms in Oxide Pyrochlores," Solid State Ionics, 17, 159-67 (1985).
    • (1985) Solid State Ionics , vol.17 , pp. 159-167
    • Van Dijk, M.P.1    Burggraaf, A.J.2
  • 45
    • 35949006578 scopus 로고
    • Electrostatic Potentials for Metal-Oxide Surfaces and Interfaces
    • F. H. Streitz and J. W. Mintmire, "Electrostatic Potentials for Metal-Oxide Surfaces and Interfaces," Phys. Rev. B, 50, 11996 (1994).
    • (1994) Phys. Rev. B , vol.50 , pp. 11996
    • Streitz, F.H.1    Mintmire, J.W.2
  • 48
    • 12844286241 scopus 로고
    • Ab initio Molecular Dynamics for Liquid Metals
    • G. Kresse and J. Hafner, "Ab initio Molecular Dynamics for Liquid Metals," Phys. Rev. B, 47, 558 (1993).
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 49
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
    • G. Kresse and J. Furthmüller, "Efficiency of ab-initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set," Comput. Mater. Sci., 6, 15 (1996).
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 50
    • 27744460065 scopus 로고
    • Ab initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium
    • G. Kresse and J. Hafner, "Ab initio Molecular Dynamics Simulation of the Liquid-Metal-Amorphous-Semiconductor Transition in Germanium," Phys. Rev. B, 49, 14251-69 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 14251-14269
    • Kresse, G.1    Hafner, J.2
  • 51
    • 0001325964 scopus 로고    scopus 로고
    • Ab-Initio Study of Lithium-Intercalcation in Metal-Oxides and Metal Dichalcogenides
    • M. K. Aydinol, A. F. Kohan, G. Ceder, K. Cho, and J. D. Joannopoulos, "Ab-Initio Study of Lithium-Intercalcation in Metal-Oxides and Metal Dichalcogenides," Phys. Rev. B, 56, 1354-65 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 1354-1365
    • Aydinol, M.K.1    Kohan, A.F.2    Ceder, G.3    Cho, K.4    Joannopoulos, J.D.5


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