SiO2 Potential Construction References

General

J.D. Gale, "GULP - a computer program for the symmetry adapted simulation of solids", JCS Faraday Trans. 93, 629 (1997).
J.D. Gale, "Empirical potential derivation for ionic materials", Phil. Mag. B 73, 3, (1996).
F.H. Streitz and J.W. Mintmire, "Electrostatic potentials for metal-oxide surfaces and interfaces", Physical Review B 50, 11996-12003 (1994).

M. Benoit, S. Ispas, P. Jund, R. Jullien, "Model of silica glass from combined classical and ab initio molecular-dynamics simulations", European Physical Journal B 13 (2000) 631-636.
V.V. Murashov, "Quartz family of silica polymorphs: comparative simulation study of quartz, moganite, and orthorhombic silica, and their phase transitions", Phys. Rev. B 57 (1998) 5639-5646.
K. de Boer, A.P.J. Jansen, R.A. van Santen, "Ab initio approach to the development of interatomic potentials for the shell model of silica polymorphs", Chem. Phys. Lett. 223 (1994) 46-53.
J.S. Tse, D.D. Klug, "The structure and dynamics of silica polymorphs using a two-body effective potential model", J. Chem. Phys. 95 (1991) 9176-9185.
G.J. Kramer, N.P. Farragher, B.W.H. Vanbeest, R.A. Vansanten, "Interatomic Force-Fields for Silicas, Aluminophosphates, and Zeolites - Derivation Based On Abinitio Calculations", Physical Review B 43 (1991) 5068-5080.
B.W.H. van Beest, G.J. Kramer, R.A. van Santen, "Force fields for silicas and aluminophosphates based on ab initio calculations", Phys. Rev. Lett. 64, 1955-1958 (1990).

S. Tsuneyuki, Y. Matsui, H. Aoki, M. Tsukada, "New pressure-induced structural transformations in silica obtained by computer simulation", Nature 339 (1989) 209-11.
S. Tsuneyuki, M. Tsukada, H. Aoki, Y. Matsui, "First-Principles Interatomic Potential of Silica Applied to Molecular Dynamics", Physical Review Letters 61, 869-872 (1988).

T. Hoshino, Y. Nishioka, "Inward diffusion of oxygen on a silicon surface", Physical Review Letters 84 (2000) 4633-4636.
T. Watanabe, H. Fujiwara, H. Noguchi, T. Hoshino, I. Ohdomari, "Novel interatomic potential energy function for Si, O mixed systems", Japanese Journal of Applied Physics Part 2-Letters 38 (1999) L366-L369.

J. Purton, R. Jones, C.R.A. Catlow, M. Leslie, "Ab initio potentials for the calculation of the dynamical and elastic properties of alpha-quartz", Physics & Chemistry of Minerals 19 (1993) 392-400.

J.Q. Broughton, C.A. Meli, P. Vashishta, R.K. Kalia, "Direct atomistic simulation of quartz crystal oscillators: Bulk properties and nanoscale devices", Phys. Rev. B 56 (1997) 611-618.
A. Nakano, R.K. Kalia, P. Vashishta, "First sharp diffraction peak and intermediate-range order in amorphous silica: finite-size effects in molecular dynamics simulations", J. Non-Cryst. Solids 171 (1994) 157-63.
P. Vashishta, R.K. Kalia, J.P. Rino, I. Ebbsjo, "Interaction potential for SiO2: A molecular-dynamics study of structural correlations", Physical Review B 41 (1990) 12197-12209.

E. Demiralp, T. Cagin, W.A. Goddard, "Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass", Physical Review Letters 82 (1999) 1708-1711.
S.L. Chaplot, Comment on "Morse Stretch Potential Charge Equilibrium Force Field for Ceramics: Application to the Quartz-Stishovite Phase Transition and to Silica Glass", Physical Review Letters 83 (1999) 3749.

J.D. Gale, "Analytical free energy minimization of silica polymorphs", Journal of Physical Chemistry B 102 (1998) 5423-5431.

Email: lij@matsceng.ohio-state.edu, phone: 617-253-3830.