메뉴 건너뛰기




Volumn 222, Issue 8, 2007, Pages 402-415

Coupled Al/Si and O/N order/disorder in BaYb[Si4-xAl xOxN7-x] sialon: Neutron powder diffraction and Monte Carlo simulations

Author keywords

Cation and anion ordering; Monte Carlo simulation; Neutron scattering; Oxonitridoaluminosilicate; Powder diffraction structure analysis; Sialon; Substitution effects

Indexed keywords


EID: 34547592810     PISSN: 00442968     EISSN: None     Source Type: Journal    
DOI: 10.1524/zkri.2007.222.8.402     Document Type: Article
Times cited : (11)

References (74)
  • 1
    • 34547562481 scopus 로고    scopus 로고
    • Bass, J. D.: Elasticity of Minerals, Glasses, and Melts. In: (Ahrens Th. J., Ed.): Mineral Physics & Crystallography. A Handbook of Physical Constants. AGU Reference Shelf Ser 2. Am. Geophys. Union, (1995) pp. 45-63.
    • Bass, J. D.: Elasticity of Minerals, Glasses, and Melts. In: (Ahrens Th. J., Ed.): Mineral Physics & Crystallography. A Handbook of Physical Constants. AGU Reference Shelf Ser 2. Am. Geophys. Union, (1995) pp. 45-63.
  • 2
    • 18144442475 scopus 로고    scopus 로고
    • Direct calculation of thermodynamic properties of the barite/celestite solid solution from molecular principles
    • Becker, U.; Fernandez-Gonzalez, A.; Prieto, M.; Harrison, R.; Putnis, A.: Direct calculation of thermodynamic properties of the barite/celestite solid solution from molecular principles. Phys. Chem. Miner. 27 (2000) 291-300.
    • (2000) Phys. Chem. Miner , vol.27 , pp. 291-300
    • Becker, U.1    Fernandez-Gonzalez, A.2    Prieto, M.3    Harrison, R.4    Putnis, A.5
  • 3
    • 0036118141 scopus 로고    scopus 로고
    • Molecular simulations of interfacial and thermodynamic mixing properties of the grossular-andradite garnets
    • Becker, U.; Pollok, K.: Molecular simulations of interfacial and thermodynamic mixing properties of the grossular-andradite garnets. Phys. Chem. Miner. 29 (2002) 52-64.
    • (2002) Phys. Chem. Miner , vol.29 , pp. 52-64
    • Becker, U.1    Pollok, K.2
  • 4
    • 85178737318 scopus 로고    scopus 로고
    • 4): ein Nitridoaluminat mit gewellten Tetraederketten 1(AlN4/2(3-)). Z. Naturforsch. B. Anorganische Chemie, Organische Chemie. 49 (1994) 501-505.
    • 4): ein Nitridoaluminat mit gewellten Tetraederketten 1(AlN4/2(3-)). Z. Naturforsch. B. Anorganische Chemie, Organische Chemie. 49 (1994) 501-505.
  • 5
    • 0034966410 scopus 로고    scopus 로고
    • Single-crystal in situ high-temperature structural investigation on strontium feldspar
    • Benna, P.; Bruno, E.: Single-crystal in situ high-temperature structural investigation on strontium feldspar. Am. Mineral. 86 (2001) 690-696.
    • (2001) Am. Mineral , vol.86 , pp. 690-696
    • Benna, P.1    Bruno, E.2
  • 6
    • 0035301097 scopus 로고    scopus 로고
    • Computational methods for the study of energies of cation distributions: Applications to cation-ordering phase transitions and solid solutions
    • Bosenick, A.; Dove, M. T.; Myers, E. R.; Palin, E. J.; Sainz-Diaz, C. I.; Guiton, B. S.; Warren, M. C.; Craig, M. S.: Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineral. Mag. 65 (2001) 193-219.
    • (2001) Mineral. Mag , vol.65 , pp. 193-219
    • Bosenick, A.1    Dove, M.T.2    Myers, E.R.3    Palin, E.J.4    Sainz-Diaz, C.I.5    Guiton, B.S.6    Warren, M.C.7    Craig, M.S.8
  • 7
    • 33749829439 scopus 로고
    • Self-consistent interatomic potentials for the simulation of binary and ternary oxides
    • Bush, T. S.; Gale, J. D.; Catlow, C. R. A; Battle, P. D.: Self-consistent interatomic potentials for the simulation of binary and ternary oxides. J. Mater Chem. 4 (1994) 831-837.
    • (1994) J. Mater Chem , vol.4 , pp. 831-837
    • Bush, T.S.1    Gale, J.D.2    Catlow, C.R.A.3    Battle, P.D.4
  • 11
    • 0001591048 scopus 로고
    • Density-functional theory applied to phase transformations in transition-metall alloys
    • Connolly, J. W. D.; Williams, A. R.: Density-functional theory applied to phase transformations in transition-metall alloys. Phys. Rev. B27 (1983) 5169-5172.
    • (1983) Phys. Rev. B , vol.27 , pp. 5169-5172
    • Connolly, J.W.D.1    Williams, A.R.2
  • 13
    • 0001623905 scopus 로고
    • Structure de quelques oxydes de terres rares
    • Fert, A.: Structure de quelques oxydes de terres rares. Bull. Soc. Francaise Mineral. Cristallogr. 85 (1962) 267-270.
    • (1962) Bull. Soc. Francaise Mineral. Cristallogr , vol.85 , pp. 267-270
    • Fert, A.1
  • 14
    • 8744274081 scopus 로고    scopus 로고
    • Empirical potential derivation for ionic materials
    • Gale, J. D.: Empirical potential derivation for ionic materials. Phil. Mag. B73 (1996) 3-19.
    • (1996) Phil. Mag. B , vol.73 , pp. 3-19
    • Gale, J.D.1
  • 15
    • 33748616559 scopus 로고    scopus 로고
    • GULP - a computer program for symmetry adapted simulations of solids
    • Gale, J. D.: GULP - a computer program for symmetry adapted simulations of solids. J Chem Soc: Faraday Trans. 93 (1997) 629-637.
    • (1997) J Chem Soc: Faraday Trans , vol.93 , pp. 629-637
    • Gale, J.D.1
  • 16
    • 0242341371 scopus 로고    scopus 로고
    • The General Utility Lattice Program (GULP)
    • Gale, J. D.; Rohl, A. L.: The General Utility Lattice Program (GULP). Mol. Simul. 29 (2003) 291-341.
    • (2003) Mol. Simul , vol.29 , pp. 291-341
    • Gale, J.D.1    Rohl, A.L.2
  • 17
    • 0037874812 scopus 로고
    • A neutron diffraction investigation of some beta-sialons
    • Gillott, L.; Cowlam, N.; Bacon, G. E.: A neutron diffraction investigation of some beta-sialons. J. Mater. Sci. 16 (1981) 2263-2268.
    • (1981) J. Mater. Sci , vol.16 , pp. 2263-2268
    • Gillott, L.1    Cowlam, N.2    Bacon, G.E.3
  • 19
    • 0001564460 scopus 로고    scopus 로고
    • Generalized gradient theory for silica phase transitions
    • Hamman, D. R.: Generalized gradient theory for silica phase transitions. Phys. Rev. Lett. 76 (1996) 660-663.
    • (1996) Phys. Rev. Lett , vol.76 , pp. 660-663
    • Hamman, D.R.1
  • 20
    • 0001471238 scopus 로고
    • R. W. Cahn, P. Haasen, E. J. Kramer, Eds, VCH, Weinheim
    • Hampshire, S.: Materials Science and Technology. (R. W. Cahn, P. Haasen, E. J. Kramer, Eds.) VCH, Weinheim 1994, Vol. 11, p. 119.
    • (1994) Materials Science and Technology , vol.11 , pp. 119
    • Hampshire, S.1
  • 21
    • 17644426018 scopus 로고    scopus 로고
    • Evolutionary Approach for Determination of First-Principles Hamiltonians
    • Hart, G. L. W., Blum, V., Walorski, M. J., Zunger, A.: Evolutionary Approach for Determination of First-Principles Hamiltonians. Nature Materials (Letters) 4 (2005) 391-394.
    • (2005) Nature Materials (Letters , vol.4 , pp. 391-394
    • Hart, G.L.W.1    Blum, V.2    Walorski, M.J.3    Zunger, A.4
  • 23
    • 10644250257 scopus 로고    scopus 로고
    • Hohenberg, P.; Kohn, W.: Inhomogeneous electron gas. Phys. Rev. B136 (1964) 864-B871.
    • Hohenberg, P.; Kohn, W.: Inhomogeneous electron gas. Phys. Rev. B136 (1964) 864-B871.
  • 24
    • 0019021866 scopus 로고
    • Mischnitride von Thorium mit Seltenen Erden
    • Holleck, H.; Smailos, E.: Mischnitride von Thorium mit Seltenen Erden. J. Nucl. Materials 91 (1980) 237-239.
    • (1980) J. Nucl. Materials , vol.91 , pp. 237-239
    • Holleck, H.1    Smailos, E.2
  • 26
    • 0029854538 scopus 로고    scopus 로고
    • 7 - Surprising Structural Possibilities in Nitridosilicates
    • 7 - Surprising Structural Possibilities in Nitridosilicates. Angew. Chem. Int. Ed. Engl. 35 (1996) 1983-1984.
    • (1996) Angew. Chem. Int. Ed. Engl , vol.35 , pp. 1983-1984
    • Huppertz, H.1    Schnick, W.2
  • 27
    • 0031336945 scopus 로고    scopus 로고
    • 7 - The First Nitridosilicates with a Divalent Rare Earth
    • 7 - The First Nitridosilicates with a Divalent Rare Earth. Acta Crystallogr. C53 (1997) 1751-1753.
    • (1997) Acta Crystallogr. C , vol.53 , pp. 1751-1753
    • Huppertz, H.1    Schnick, W.2
  • 28
    • 51149210200 scopus 로고
    • The density functional formalism, its applications and prospects
    • Jones, R. O.; Gunnarsson, O.: The density functional formalism, its applications and prospects. Rev. Mod. Phys. 61 (1989) 689-746.
    • (1989) Rev. Mod. Phys , vol.61 , pp. 689-746
    • Jones, R.O.1    Gunnarsson, O.2
  • 31
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L. J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140 (1965) A1133-A1138.
    • (1965) Phys. Rev , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 32
    • 0028763270 scopus 로고
    • Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
    • Kresse, G.; Hafner, J.: Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. J. Phys: Condens Matt. 6 (1994) 8245-8257.
    • (1994) J. Phys: Condens Matt , vol.6 , pp. 8245-8257
    • Kresse, G.1    Hafner, J.2
  • 34
    • 0003265490 scopus 로고
    • Energy density functional theory of many-electron systems
    • Kluwer Academic Publishers, Dordrecht
    • Kryachko, E. S.; Ludena, E. V.: Energy density functional theory of many-electron systems. In: Understanding Chemical Reactivity, 4, Kluwer Academic Publishers, Dordrecht. (1990).
    • (1990) Understanding Chemical Reactivity , vol.4
    • Kryachko, E.S.1    Ludena, E.V.2
  • 36
    • 0033804367 scopus 로고    scopus 로고
    • 54 - a layered sialon with an ordered distribution of Si, Al, O, and N
    • 54 - a layered sialon with an ordered distribution of Si, Al, O, and N. Solid State Sci. 2 (2000) 463-472.
    • (2000) Solid State Sci , vol.2 , pp. 463-472
    • Lauterbach, R.1    Schnick, W.2
  • 39
    • 0001082048 scopus 로고
    • Ground-state properties of Fe, Co, Ni and their monoxides: Results of the generalized gradient approximation
    • Leung, T. C.; Chan, C. T.; Harmon, B. N.: Ground-state properties of Fe, Co, Ni and their monoxides: results of the generalized gradient approximation. Phys. Rev. B44 (1991) 2923-2927.
    • (1991) Phys. Rev. B , vol.44 , pp. 2923-2927
    • Leung, T.C.1    Chan, C.T.2    Harmon, B.N.3
  • 42
    • 31744441768 scopus 로고    scopus 로고
    • 4] units as secondary building units
    • 4] units as secondary building units. Solid State Sci. 8 (2006) 185-191.
    • (2006) Solid State Sci , vol.8 , pp. 185-191
    • Lieb, A.1    Schnick, W.2
  • 43
    • 0022914102 scopus 로고
    • Pauling's second crystal rule for nitrogen-substituted crystal structures
    • Morgan, P. E. D.: Pauling's second crystal rule for nitrogen-substituted crystal structures. J. Mater. Sci. 21 (1986) 4305-4309.
    • (1986) J. Mater. Sci , vol.21 , pp. 4305-4309
    • Morgan, P.E.D.1
  • 45
    • 0031664220 scopus 로고    scopus 로고
    • Some consequences of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures
    • Myers, E. R.; Heine, V.; Dove, M. T.: Some consequences of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures. Phys. Chem. Minerals. 25 (1998) 457-464.
    • (1998) Phys. Chem. Minerals , vol.25 , pp. 457-464
    • Myers, E.R.1    Heine, V.2    Dove, M.T.3
  • 47
    • 0032099241 scopus 로고    scopus 로고
    • Stability and Oxidation Properties of RE-α-Sialon Ceramics (RE = Y, Nd, Sm, Yb)
    • Nordberg, L.-O.; Nygren, M.; Käll, P.-O.; Shen, Z.: Stability and Oxidation Properties of RE-α-Sialon Ceramics (RE = Y, Nd, Sm, Yb). J. Amer. Ceram. Soc. 81 (1998) 1461-1470.
    • (1998) J. Amer. Ceram. Soc , vol.81 , pp. 1461-1470
    • Nordberg, L.-O.1    Nygren, M.2    Käll, P.-O.3    Shen, Z.4
  • 48
    • 0001299148 scopus 로고
    • The crystal chemistry of the silicate garnets
    • Novak, G. A.; Gibbs, G. V.: The crystal chemistry of the silicate garnets. Am. Mineral. 56 (1971) 791-823.
    • (1971) Am. Mineral , vol.56 , pp. 791-823
    • Novak, G.A.1    Gibbs, G.V.2
  • 51
    • 0000210018 scopus 로고
    • A computer-simulation approach to modeling the structure, mermodynamics and oxygen isotope equilibria of silicates
    • Patel, A.; Price, G. D.; Mendelsson, M. J.: A computer-simulation approach to modeling the structure, mermodynamics and oxygen isotope equilibria of silicates. Phys. Chem. Minerals. 17 (1991) 690-699.
    • (1991) Phys. Chem. Minerals , vol.17 , pp. 690-699
    • Patel, A.1    Price, G.D.2    Mendelsson, M.J.3
  • 52
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996) 3865-3868.
    • (1996) Phys. Rev. Lett , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 53
    • 0023519726 scopus 로고
    • Structural states of Mg-cordierite I: Order parameters from synchrotron X-ray and NMR data
    • Putnis, A.; Salje, E.; Redfern, S. A. T.; Fyfe, C.; Stroble, H.: Structural states of Mg-cordierite I: Order parameters from synchrotron X-ray and NMR data. Phys. Chem. Minerals. 14 (1987) 446-456.
    • (1987) Phys. Chem. Minerals , vol.14 , pp. 446-456
    • Putnis, A.1    Salje, E.2    Redfern, S.A.T.3    Fyfe, C.4    Stroble, H.5
  • 54
    • 48549112275 scopus 로고
    • Generalized cluster description of multicomponent systems
    • Sanchez, J. M.; Ducastelle, F.; Gratias, D.: Generalized cluster description of multicomponent systems. Physica A128 (1984) 334-350.
    • (1984) Physica A , vol.128 , pp. 334-350
    • Sanchez, J.M.1    Ducastelle, F.2    Gratias, D.3
  • 57
    • 0032928599 scopus 로고    scopus 로고
    • High temperature syntheses of novel nitrido- and oxonitrido-silicates and sialons using rf furnaces
    • Schnick, W.; Huppertz, H.; Lauterbach, R.: High temperature syntheses of novel nitrido- and oxonitrido-silicates and sialons using rf furnaces. J. Mater. Chem. 9 (1999) 289-296.
    • (1999) J. Mater. Chem , vol.9 , pp. 289-296
    • Schnick, W.1    Huppertz, H.2    Lauterbach, R.3
  • 61
    • 0034480468 scopus 로고    scopus 로고
    • 4) using synchrotron radiation powder diffraction data: Unbiased refinement strategy
    • 4) using synchrotron radiation powder diffraction data: unbiased refinement strategy. J. Appl. Crystallogr. 33 (2000) 95-102.
    • (2000) J. Appl. Crystallogr , vol.33 , pp. 95-102
    • Toraya, H.1
  • 63
    • 20544463457 scopus 로고
    • Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
    • Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B41 (1990) 7894-7895.
    • (1990) Phys. Rev. B , vol.41 , pp. 7894-7895
    • Vanderbilt, D.1
  • 64
    • 0036672595 scopus 로고    scopus 로고
    • Automating First-Principles Phase Diagram Calculations
    • Van de Walle, A.; Ceder, G.: Automating First-Principles Phase Diagram Calculations. J. Phase Equilibria. 23 (2002) 348-359.
    • (2002) J. Phase Equilibria , vol.23 , pp. 348-359
    • Van de Walle, A.1    Ceder, G.2
  • 65
    • 34547606057 scopus 로고    scopus 로고
    • Vinograd, V. L.; Sluiter, M. H. F.; Winkler, B.; Putnis, A.; Gale, J. D.: Thermodynamics of mixing and ordering in silicates and oxides from static lattice energy and ab initio calculations. In: Warren M., Oganov A. and Winkler B. (eds) First-Principles Simulations: Perspectives and Challenges in Mineral Sciences (Deutsche Gesellschaft für Kristallographie. Berichte aus Arbeitskreisen der DFK 14) (2004) pp. 143-151.
    • Vinograd, V. L.; Sluiter, M. H. F.; Winkler, B.; Putnis, A.; Gale, J. D.: Thermodynamics of mixing and ordering in silicates and oxides from static lattice energy and ab initio calculations. In: Warren M., Oganov A. and Winkler B. (eds) First-Principles Simulations: Perspectives and Challenges in Mineral Sciences (Deutsche Gesellschaft für Kristallographie. Berichte aus Arbeitskreisen der DFK 14) (2004) pp. 143-151.
  • 66
    • 34547600118 scopus 로고    scopus 로고
    • Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites
    • Vinograd, V. L.; Perchuk, L. L.; Gerya, T. V.; Putnis, A.; Winkler, B.; Gale, J. D.: Order/disorder phase transition in cordierite and its possible relationship to the development of symplectite reaction textures in granulites. Petrology 15 (2007)
    • (2007) Petrology , vol.15
    • Vinograd, V.L.1    Perchuk, L.L.2    Gerya, T.V.3    Putnis, A.4    Winkler, B.5    Gale, J.D.6
  • 67
    • 34547601293 scopus 로고    scopus 로고
    • Translated from
    • (Translated from Petrologia 15(5) (2007) 459-473).
    • (2007) 15 , pp. 459-473
    • Petrologia1
  • 69
    • 34547596058 scopus 로고    scopus 로고
    • Von Dreele, R. B.; Larson, A. C.: Programm GSAS General Structure Analysis System, Los Alamos National Laboratory, Los Alamos. (2001).
    • Von Dreele, R. B.; Larson, A. C.: Programm GSAS General Structure Analysis System, Los Alamos National Laboratory, Los Alamos. (2001).
  • 72
    • 0026082244 scopus 로고
    • Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals
    • Winkler, B.; Dove, M. T.; Leslie, M.: Static lattice energy minimization and lattice dynamics calculations on aluminosilicate minerals. Am. Min. 76 (1991) 313-331.
    • (1991) Am. Min , vol.76 , pp. 313-331
    • Winkler, B.1    Dove, M.T.2    Leslie, M.3
  • 73
    • 0037136181 scopus 로고    scopus 로고
    • Applicability of quantum mechanical 'virtual crystal approximation' to study Al/Si-disorder
    • Winkler, B.; Pickard, C.; Milman, V.: Applicability of quantum mechanical 'virtual crystal approximation' to study Al/Si-disorder. Chem. Physics Lett. 362 (2002) 266-270.
    • (2002) Chem. Physics Lett , vol.362 , pp. 266-270
    • Winkler, B.1    Pickard, C.2    Milman, V.3
  • 74
    • 0011582954 scopus 로고    scopus 로고
    • 3.5. J. Mater. Chem. 7(10) (1997) 2127-2130.
    • 3.5. J. Mater. Chem. 7(10) (1997) 2127-2130.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.