SiO2 Molecular Dynamics References
Reviews
- M. Schaible, "Empirical molecular dynamics modeling of silicon
and silicon dioxide: A review", Critical Reviews in Solid State and
Materials Sciences 24 265-323 (1999).
Surface Process
- V.A. Bakaev, W.A. Steele, "On the computer simulation of a
hydrophobic vitreous silica surface", Journal of Chemical
Physics 111 (1999) 9803-9812.
- V.A. Bakaev, W.A. Steele, T.I. Bakaeva, and C.G. Pantano,
"Adsorption of CO2 and Ar on glass surfaces. Computer simulation and
experimental study", Journal of Chemical Physics 111 (1999)
9813-9821.
Thermal Properties
- P. Jund, R. Jullien, "Computer investigation of the energy
landscape of amorphous silica", Physical Review Letters
83 (1999) 2210-2213.
- P. Jund, R. Jullien, "Molecular dynamics calculation of the
thermal conductivity of vitreous silica", Physical Review B
59 (1999) 13707-13711.
- J. Horbach, W. Kob, K. Binder, "Specific heat of amorphous
silica within the harmonic approximation", Journal of Physical
Chemistry B 103 (1999) 4104-4108.
Mechanical Properties
- H. Wahlen, H. Rieger, "Molecular dynamics simulation of aging
in amorphous silica", J. Phys. Soc. Jpn. 69 (2000)
242-246.
- Hajime Kimizuka, Hideo Kaburaki, Yoshiaki Kogure, "Mechanism
for Negative Poisson Ratios over the alpha-beta Transition of
Cristobalite, SiO2: A Molecular-Dynamics Study", Physical Review
Letters 84, 5548-5551 (2000).
- D.W. Dean, R.M. Wentzcovitch, N.Keskar, J.R.Chelikowsky,
"Pressure-induced amorphization in crystalline silica: soft phonon
modes and shear instabilities in coesite", Phys. Rev. B
61 (2000) 3303-3309.
- D.J. Lacks, "Localized mechanical instabilities and structural
transformations in silica glass under high pressure", Physical
Review Letters 80 (1998) 5385-5388.
- N. Binggeli, N.R. Keskar, J.R. Chelikowsky, "Pressure-induced
amorphization, elastic instability, and soft modes in alpha-quartz",
Phys. Rev. B 49 (1994) 3075-3081.
- N. Binggeli, J.R. Chelikowsky, "Elastic instability in
alpha-quartz under pressure", Phys. Rev. Lett. 69 (1992)
2220-2223.
- J.S. Tse and D.D. Klug, "Mechanical instability of
alpha-quartz: A molecular dynamics study", Phys. Rev. Lett.
67 (1991) 3559-3562.
Structural Properties
- D.J. Lacks, "First-order amorphous-amorphous transformation in
silica", Physical Review Letters 84 (2000) 4629-4632.
- S.L. Chaplot, S.K. Sikka, "Molecular-dynamics simulation of
shock-stress-induced amorphization of alpha-quartz", Physical
Review B 61 (2000) 11205-11208.
- P.Jund and R.Jullien, "The glass transition in a model silica
glass: evolution of the local structure", Phil. Mag. A
79 (1999) 223-236.
- P. Jund, M. Rarivomanantsoa, R. Jullien, "Structure and
dynamics of a model glass: influence of long-range forces", Journal of
Physics-Condensed Matter 12 (2000) 8777-8784.
- L.Duffrene, J. Kieffer, "Molecular dynamic simulations of the
alpha-beta phase transition in silica cristobalite",
J. Phys. Chem. Solids 59 (1998) 1025-1037.
- J.S. Tse, D.D. Klug, Y. LePage, M. Bernasconi, "High-pressure
four-coordinated structure of SiO2", Phys. Rev. B 56
(1997) 10878-10881.
- J. Badro, J-L.Barrat, P.Gillet, "Numerical simulation of
alpha-quartz under nonhydrostatic compression: Memory glass and
five-coordinated crystalline phases", Phys. Rev. Lett.
76 (1996) 772-775.
- K. Vollmayr, W. Kob, K. Binder, "Cooling-rate effects in
amorphous silica: A computer-simulation study", Phys. Rev. B
54 (1996) 15808-15827.
- G.W. Watson, S.C. Parker, "Dynamical instabilities in
alpha-quartz and alpha-berlinite: A mechanism for amorphization",
Phys. Rev. B 52 (1995) 13306-13309.
- J.S. Tse, D.D. Klug, D.C. Allan, "Structure and stability of
several high-pressure crystalline polymorphs of silica",
Phys. Rev. B 51 (1995) 16392-16395.
- M.S. Somayazulu, S.M.Sharma, S.K.Sikka, "Structure of a new
high pressure phase in alpha-quartz determined by molecular dynamics
studies", Phys. Rev. Lett. 73 (1994) 98-101.
- N. Binggeli, J.R. Chelikowsky, R.M. Wentzcovitch, "Simulating
the amorphization of alpha-quartz under pressure", Phys. Rev. B
49 (1994) 9336-9340.
- S.L. Chaplot and S.K. Sikka, "Molecular-dynamics simulation of
pressure-induced crystalline-to-amorphous transition in some
corner-linked polyhedral compounds", Phys. Rev. B 47
(1993) 5710-5714.
- L.E. McNeil, M. Grimsditch, "Pressure-amorphized SiO_2
alpha-quartz: An anisotropic amorphous solid", Phys. Rev. Lett.
68 (1992) 83-85.
Dynamics
- A. Pasquarello, "Vibrational amplitudes in vitreous silica",
Physical Review B 61 (2000) 3951-3959.
- N. Mousseau, G.T. Barkema, S.W. de Leeuw, "Elementary
mechanisms governing the dynamics of silica", Journal of Chemical
Physics 112 (2000) 960-964.
- K.O. Trachenko, M.T. Dove, M.J. Harris, V. Heine, "Dynamics of
silica glass: two-level tunnelling states and low-energy floppy
modes", Journal Of Physics-Condensed Matter 12, 8041-8064
(2000).
- W. Kob, "Computer simulations of supercooled liquids and
glasses", Journal of Physics-Condensed Matter 11 (1999)
R85-R115.
- M-Z. Huang, L. Ouyang, W.Y. Ching, " Electron and phonon
states in an ideal continuous random network model of a-SiO2 glass",
Physical Review B 59 (1999) 3540-3550.
- M.B. Smirnov, "Lattice dynamics and thermal expansion of
quartz", Physical Review B 59 (1999) 4036-4043.
- C.Oligschleger, "Dynamics of SiO2 glasses", Phys. Rev.
B 60 (1999) 3182-3193.
- K. Trachenko, M.T. Dove, K.D. Hammonds, M.J. Harris, V. Heine,
"Low energy dynamics and tunneling states in silica glass",
Physical Review Letters 81 (1998) 3431-3434.
- S.N. Taraskin, S.R. Elliott, "Nature of the low-frequency
vibrational excitations in vitreous silica", Journal of
Non-Crystalline Solids 234 (1998) 205-211.
Microstructures
- A. Chen, L.R. Corrales, "A semiempirical simulation
methodology: atomistic and ionic dissociation of silica", Journal
of Non-Crystalline Solids 249 (1999) 81-98.
Liquid Properties
- S.P. Huang, F. Yoshida, J.L. You, G.C. Jiang, K.D. Xu, "Ion
motion in SiO2 melt", Journal Of Physics-Condensed Matter
11 (1999) 5429-5436.
- J. Horbach, W. Kob, "Static and dynamic properties of a
viscous silica melt", Physical Review B 60 (1999)
3169-3181.
- J. Badro, P. Gillet, J-L.Barrat, "Melting and pressure induced
amorphization of quartz", Europhysics Letters 42 (1998)
643-648.
Email: lij@matsceng.ohio-state.edu, phone: 617-253-3830.