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Volumn 2, Issue 2, 2001, Pages 263-283

Numerical simulations studies of glasses;Étude des verres par simulation numérique

Author keywords

Dynamique mol culaire; Glasses; Molecular dynamics; Numerical simulation; Potentials; Potentiels; Silica; Silice; Simulation num rique; Verres

Indexed keywords


EID: 18044363829     PISSN: 12962147     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1296-2147(01)01169-6     Document Type: Article
Times cited : (7)

References (83)
  • 2
    • 0020279329 scopus 로고
    • Spectroscopic and morphological structures of tetrahedral oxide glasses
    • Phillips J.C. Spectroscopic and morphological structures of tetrahedral oxide glasses. Solid State Phys. 37:1982;93.
    • (1982) Solid State Phys. , vol.37 , pp. 93
    • Phillips, J.C.1
  • 4
    • 0039593745 scopus 로고
    • The atomic arrangement in glass
    • Zachariasen W.A. The atomic arrangement in glass. J. Am. Chem. Soc. 54:1932;3841.
    • (1932) J. Am. Chem. Soc. , vol.54 , pp. 3841
    • Zachariasen, W.A.1
  • 5
    • 33745208078 scopus 로고
    • A new structural model for transion metal-metalloid glasses
    • Gaskell P.H. A new structural model for transion metal-metalloid glasses. Nature. 276:1978;484.
    • (1978) Nature , vol.276 , pp. 484
    • Gaskell, P.H.1
  • 7
    • 84996228147 scopus 로고
    • The structure of vitreous silica: Validity of the random network theory
    • Bell R.J., Dean P. The structure of vitreous silica: validity of the random network theory. Phil. Mag. 25:1972;1381.
    • (1972) Phil. Mag. , vol.25 , pp. 1381
    • Bell, R.J.1    Dean, P.2
  • 17
    • 0007122632 scopus 로고
    • ANL Report 7126, Argonne
    • Gear C.W., ANL Report 7126, Argonne, 1966.
    • (1966)
    • Gear, C.W.1
  • 19
    • 36749110868 scopus 로고
    • MD studies of the vitreous state: Simple ionic systems and silica
    • Woodcock L.V., Angell C.A., Cheeseman P. MD studies of the vitreous state: Simple ionic systems and silica. J. Chem. Phys. 65:(4):1976;1565.
    • (1976) J. Chem. Phys. , vol.65 , Issue.4 , pp. 1565
    • Woodcock, L.V.1    Angell, C.A.2    Cheeseman, P.3
  • 20
    • 0033516357 scopus 로고    scopus 로고
    • A semi-empirical simulation methodology: Atomistic and ionic dissociation of silica
    • Chen A., Corrales L.R. A semi-empirical simulation methodology: atomistic and ionic dissociation of silica. J. Non-Cryst. Solids. 249:1999;81.
    • (1999) J. Non-Cryst. Solids , vol.249 , pp. 81
    • Chen, A.1    Corrales, L.R.2
  • 21
    • 0000680063 scopus 로고
    • Theory of defects in vitreous silicon dioxide
    • O'Reilly E.P., Robertson J. Theory of defects in vitreous silicon dioxide. Phys. Rev. B. 27:1983;3780.
    • (1983) Phys. Rev. B , vol.27 , pp. 3780
    • O'Reilly, E.P.1    Robertson, J.2
  • 24
    • 36749121716 scopus 로고
    • MD calculations of glass structure and diffusion in glass
    • Soules T.F. MD calculations of glass structure and diffusion in glass. J. Chem. Phys. 71:1979;4570.
    • (1979) J. Chem. Phys. , vol.71 , pp. 4570
    • Soules, T.F.1
  • 25
    • 0007088814 scopus 로고
    • Étude en D.M. des défauts crées par irradiation dans la silice vitreuse
    • Doan N.V. Étude en D.M. des défauts crées par irradiation dans la silice vitreuse. Phil. Mag. A. 49:1884;683.
    • (1884) Phil. Mag. A , vol.49 , pp. 683
    • Doan, N.V.1
  • 26
    • 33646268111 scopus 로고
    • J. empirical three-body potential for vitreous silica
    • Feuston B.P., Garofalini S.H. J. empirical three-body potential for vitreous silica. Chem. Phys. 89:1988;5818.
    • (1988) Chem. Phys. , vol.89 , pp. 5818
    • Feuston, B.P.1    Garofalini, S.H.2
  • 28
    • 36849110020 scopus 로고
    • 4 in terms of the Born-Meyer-Huggins model
    • 4 in terms of the Born-Meyer-Huggins model. J. Chem. Phys. 57:1972;3008.
    • (1972) J. Chem. Phys. , vol.57 , pp. 3008
    • Busing, W.R.1
  • 31
    • 0000279923 scopus 로고    scopus 로고
    • Breathing shell model in MD simulations: Application to MgO and CaO
    • Matsui M. Breathing shell model in MD simulations: application to MgO and CaO. J. Chem. Phys. 108:1998;3304.
    • (1998) J. Chem. Phys. , vol.108 , pp. 3304
    • Matsui, M.1
  • 32
    • 0033807277 scopus 로고    scopus 로고
    • 3 perovskite and the 660 km seismic discontinuity
    • 3 perovskite and the 660 km seismic discontinuity. Phys. Earth Planet. Int. 121:2000;77.
    • (2000) Phys. Earth Planet. Int. , vol.121 , pp. 77
    • Matsui, M.1
  • 38
    • 30744473307 scopus 로고
    • MD simulations of the infrared dielectric response of silica structures
    • Anderson D.C., Kieffer J., Klarsfeld S. MD simulations of the infrared dielectric response of silica structures. J. Chem. Phys. 98:1993;8978.
    • (1993) J. Chem. Phys. , vol.98 , pp. 8978
    • Anderson, D.C.1    Kieffer, J.2    Klarsfeld, S.3
  • 40
    • 0021502224 scopus 로고
    • Group III ions in sodium silicate glasses. Parts 1 and 2
    • Smets B.M.J., Krol D.M. Group III ions in sodium silicate glasses. Parts 1 and 2. Phys. Chem. Glasses. 25:1984;113.
    • (1984) Phys. Chem. Glasses , vol.25 , pp. 113
    • Smets, B.M.J.1    Krol, D.M.2
  • 41
    • 0028400693 scopus 로고
    • X-ray electron spectroscopy of Al and B-substitued sodium trisilicate glasses
    • Hsieh C.H., Jain H., Miller A.C., Kamitsos E.I. X-ray electron spectroscopy of Al and B-substitued sodium trisilicate glasses. J. Non-Cryst. Solids. 168:1994;247.
    • (1994) J. Non-Cryst. Solids , vol.168 , pp. 247
    • Hsieh, C.H.1    Jain, H.2    Miller, A.C.3    Kamitsos, E.I.4
  • 43
    • 3743068676 scopus 로고
    • First-principle interatomic potential of silica applied to MD
    • Tsuneyuki S., Tsukada M., Aoki H., Matsui Y. First-principle interatomic potential of silica applied to MD. Phys. Rev. Lett. 61:1988;869.
    • (1988) Phys. Rev. Lett. , vol.61 , pp. 869
    • Tsuneyuki, S.1    Tsukada, M.2    Aoki, H.3    Matsui, Y.4
  • 44
    • 0345270857 scopus 로고    scopus 로고
    • A numerical investigation of the liquid-vapor coexistence curve of silica
    • Guissani Y., Guillot B. A numerical investigation of the liquid-vapor coexistence curve of silica. J. Chem. Phys. 104:1996;7633.
    • (1996) J. Chem. Phys. , vol.104 , pp. 7633
    • Guissani, Y.1    Guillot, B.2
  • 46
    • 36448999850 scopus 로고
    • Dynamical fluctuating charge force fields: Application to liquid water
    • Rick W.S., Stuart S.J., Berne B.J. Dynamical fluctuating charge force fields: Application to liquid water. J. Chem. Phys. 101:1994;6141.
    • (1994) J. Chem. Phys. , vol.101 , pp. 6141
    • Rick, W.S.1    Stuart, S.J.2    Berne, B.J.3
  • 50
    • 11944254490 scopus 로고
    • Force fields for silica and aluminosilicates based on ab initio calculations
    • Van Beest B.W.H., Kramer G.J., Van Santen R.A. Force fields for silica and aluminosilicates based on ab initio calculations. Phys. Rev. Lett. 64:1990;1955.
    • (1990) Phys. Rev. Lett. , vol.64 , pp. 1955
    • Van Beest, B.W.H.1    Kramer, G.J.2    Van Santen, R.A.3
  • 51
    • 0001840684 scopus 로고
    • An inition approach for the developpement of interatomic potentials for the shell model of the silica polymorphs
    • Be Boer K., Jansen A.P.J., Van Santen R.A. An inition approach for the developpement of interatomic potentials for the shell model of the silica polymorphs. Chem. Phys. Lett. 223:1994;223.
    • (1994) Chem. Phys. Lett. , vol.223 , pp. 223
    • Be Boer, K.1    Jansen, A.P.J.2    Van Santen, R.A.3
  • 53
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 136:1964;864.
    • (1964) Phys. Rev. , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 54
    • 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;1133.
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 55
    • 4243606192 scopus 로고
    • Unified approach for MD density-functional theory
    • Car R., Parrinello M. Unified approach for MD density-functional theory. Phys. Rev. Lett. 55:1985;2471.
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 56
  • 58
    • 0001497255 scopus 로고    scopus 로고
    • Cooling rate effects in amorphous silica: A computer simulation study
    • Vollmayr K., Kob W., Binder K. Cooling rate effects in amorphous silica: a computer simulation study. Phys. Rev. B. 54:1996;15808.
    • (1996) Phys. Rev. B , vol.54 , pp. 15808
    • Vollmayr, K.1    Kob, W.2    Binder, K.3
  • 60
    • 0028755414 scopus 로고
    • Simulation studies of silicates and phosphates
    • Vessal B. Simulation studies of silicates and phosphates. J. Non-Cryst. Solids. 177:1994;103.
    • (1994) J. Non-Cryst. Solids , vol.177 , pp. 103
    • Vessal, B.1
  • 61
    • 0033329151 scopus 로고    scopus 로고
    • MD simulations of structural changes in mixed alkali silicate glasses
    • Park B., Cormack A.N. MD simulations of structural changes in mixed alkali silicate glasses. J. Non-Cryst. Solids. 255:1999;112.
    • (1999) J. Non-Cryst. Solids , vol.255 , pp. 112
    • Park, B.1    Cormack, A.N.2
  • 62
    • 0001560298 scopus 로고    scopus 로고
    • Competition for charge compensation in borosilicate glasses: Wide-angle X-ray scattering and MD Calculations
    • Cormier L., Ghaleb D., Delaye J.M., Calas G. Competition for charge compensation in borosilicate glasses: Wide-angle X-ray scattering and MD Calculations. Phys. Rev. B. 61:2000;14495.
    • (2000) Phys. Rev. B , vol.61 , pp. 14495
    • Cormier, L.1    Ghaleb, D.2    Delaye, J.M.3    Calas, G.4
  • 64
    • 0039033943 scopus 로고    scopus 로고
    • The glass transition in a model silica glass: Evolution of the local structure
    • Jund P., Julien R. The glass transition in a model silica glass: Evolution of the local structure. Phil. Mag. A. 79:1999;223.
    • (1999) Phil. Mag. A , vol.79 , pp. 223
    • Jund, P.1    Julien, R.2
  • 66
    • 0001106529 scopus 로고
    • III-V analogues and bonding topology in vitreous silica
    • Wright A.C., Desa J.A.E. III-V analogues and bonding topology in vitreous silica. Phys. Chem. Glasses. 19:1978;140.
    • (1978) Phys. Chem. Glasses , vol.19 , pp. 140
    • Wright, A.C.1    Desa, J.A.E.2
  • 67
  • 68
    • 0000934041 scopus 로고
    • Structural modelling of glasses using reverse MC simulation
    • Keen D.A., McGreevy R.L. Structural modelling of glasses using reverse MC simulation. Nature. 344:1990;423.
    • (1990) Nature , vol.344 , pp. 423
    • Keen, D.A.1    McGreevy, R.L.2
  • 69
  • 72
    • 85033413347 scopus 로고
    • Exafs and structure of glasses
    • Greaves G.N. Exafs and structure of glasses. J. Non-Cryst. Solids. 71:1985;71.
    • (1985) J. Non-Cryst. Solids , vol.71 , pp. 71
    • Greaves, G.N.1
  • 75
    • 0000192206 scopus 로고    scopus 로고
    • Model of silica glass from combined classical and ab initio MD simulations
    • Benoit M., Ispas S., Jund P., Jullien R. Model of silica glass from combined classical and ab initio MD simulations. Eur. Phys. J. B. 13:2000;631.
    • (2000) Eur. Phys. J. B , vol.13 , pp. 631
    • Benoit, M.1    Ispas, S.2    Jund, P.3    Jullien, R.4
  • 78
    • 0021480693 scopus 로고
    • Models of glass strength and relaxation phenomena suggested by MD simulations
    • Soules T.F. Models of glass strength and relaxation phenomena suggested by MD simulations. J. Non-Cryst. Solids. 73:1985;315.
    • (1985) J. Non-Cryst. Solids , vol.73 , pp. 315
    • Soules, T.F.1
  • 79
    • 0003144284 scopus 로고
    • Pressure amorphized α -quartz: An anisotropic amorphous solid
    • McNeil L.E., Grimsditch M. pressure amorphized α -quartz: an anisotropic amorphous solid. Phys. Rev. L. 68:1992;83.
    • (1992) Phys. Rev. L. , vol.68 , pp. 83
    • McNeil, L.E.1    Grimsditch, M.2
  • 81
    • 0001691870 scopus 로고
    • Mechanical instability of α -quartz: A MD study
    • Tse J.S., Klug D.D. Mechanical instability of α -quartz: a MD study. Phys. Rev. L. 67:1991;3559.
    • (1991) Phys. Rev. L. , vol.67 , pp. 3559
    • Tse, J.S.1    Klug, D.D.2
  • 82
    • 0001286863 scopus 로고    scopus 로고
    • Numerical simulation of α -quartz under non hydrostatic compression
    • Badro J., Barrat J.L., Gillet P. Numerical simulation of α -quartz under non hydrostatic compression. Phys. Rev. Lett. 76:1996;772.
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 772
    • Badro, J.1    Barrat, J.L.2    Gillet, P.3
  • 83
    • 11544331208 scopus 로고
    • Structural transformation in densified silica glass: A MD study
    • Jin W., Kalia R.K., Vashista P., Rino J.P. Structural transformation in densified silica glass: A MD study. Phys. Rev. B. 50:1994;118.
    • (1994) Phys. Rev. B , vol.50 , pp. 118
    • Jin, W.1    Kalia, R.K.2    Vashista, P.3    Rino, J.P.4


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