Molecular Dynamics Simulation of Alkali Borate Glass Using Coordination Dependent Potential

The structure of sodium borate glass was investigated by molecular dynamics simulation using coordination dependent potential model. The simulated alkali borate glass consists of basic units, BO{sub 3} triangle, BO{sub 4} tetrahedra and structural groups such as boroxol ring and triborate units. The coordination of boron is converted from 3 to 4 by adding alkali oxide.

[1]  G. D. Price,et al.  Computer modelling of B2O3. II: Molecular dynamics simulations of vitreous structures , 1995 .

[2]  G. D. Price,et al.  Computer modelling of B2O3. I. New interatomic potentials, crystalline phases and predicted polymorphs , 1995 .

[3]  M. J. Gillan,et al.  Computer simulation of sodium disilicate glass , 1995 .

[4]  H. W. Hartog,et al.  Structure and dynamics of alkali borate glasses: a molecular dynamics study , 1995 .

[5]  A. Wright,et al.  Boroxol groups in vitreous boron oxide: new evidence from neutron diffraction and inelastic neutron scattering studies , 1994 .

[6]  C. Catlow,et al.  Computer simulation of the structure of silica glass , 1993 .

[7]  H. W. Hartog,et al.  A molecular dynamics study of B2O3 glass using different interaction potentials , 1992 .

[8]  A. Cormack,et al.  Structure and energetics in mixed-alkali-metal silicate glasses from molecular dynamics , 1992 .

[9]  A. Cormack,et al.  Structural differences and phase separation in alkali silicate glasses , 1991 .

[10]  A. Cormack,et al.  The structure of sodium silicate glass , 1990 .

[11]  A. Clare,et al.  A neutron diffraction and molecular dynamics investigation of the environment of Dy3+ ions in a fluoroberyllate glass , 1989 .

[12]  K. Kawamura,et al.  Molecular dynamics calculations for boron oxide and sodium borate glasses , 1988 .

[13]  C. V. D. Marel,et al.  NEW INSIGHTS INTO THE STRUCTURE OF B2O3 GLASS , 1988 .

[14]  C. V. D. Marel,et al.  STRUCTURAL AND DYNAMICAL PROPERTIES OF SOME LITHIUM BORATE GLASSES , 1988 .

[15]  G. Carini,et al.  Ag2O-B2O3 glassy systems: network coherence behaviour as seen from molecular dynamics calculations , 1988 .

[16]  I. Yasui,et al.  Molecular Dynamics Simulation of the Structure of Borate Glasses , 1987 .

[17]  G. Carini,et al.  Molecular dynamics of a silver borate glass , 1986 .

[18]  K. Hirao,et al.  Molecular Dynamic Simulation of Eu3+ ‐Doped Sodium Borate Glasses and Their Fluorescence Spectra , 1985 .

[19]  P. J. Bray.  Structural models for borate glasses , 1985 .

[20]  J. R. Walker.  Molecular dynamics simulations of crystalline ionic materials , 1984 .

[21]  P. J. Bray,et al.  10B NMR studies of lithium borate glasses , 1982 .

[22]  A. Wright,et al.  A neutron diffraction investigation of the structure of vitreous boron trioxide , 1982 .

[23]  C. R. A. Catlow,et al.  Computer simulation of solids , 1982 .

[24]  R. Hockney,et al.  Molecular dynamics study of boron trioxide glass , 1981 .

[25]  Thomas F. Soules,et al.  A molecular dynamic calculation of the structure of B2O3 glass , 1980 .

[26]  N. Kreidl,et al.  Borate Glasses: Structure, Properties, Applications , 1978 .

[27]  P. J. Bray,et al.  A structural interpretation of B10 and B11 NMR spectra in sodium borate glasses , 1978 .

[28]  J. Krogh-Moe.  The structure of vitreous and liquid boron oxide , 1969 .