Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2
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[1] Mohammad Mahdi Heyhat,et al. Molecular dynamics simulation of the specific heat capacity of water-Cu nanofluids , 2013, International Nano Letters.
[2] Konrad Hinsen,et al. nMOLDYN: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations , 1995 .
[3] D. Keen. A comparison of various commonly used correlation functions for describing total scattering , 2001 .
[4] Alfonso Pedone,et al. A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses. , 2006, The journal of physical chemistry. B.
[5] Z. Qingming,et al. Molecular dynamics simulation of self-diffusion coefficients for liquid metals , 2013 .
[6] Jincheng Du,et al. Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations , 2002 .
[7] Jincheng Du,et al. The structure of erbium doped sodium silicate glasses , 2005 .
[8] W Smith,et al. DL_POLY_2.0: a general-purpose parallel molecular dynamics simulation package. , 1996, Journal of molecular graphics.
[9] A. W. Lawson. Comment on the Elastic Constants of Alpha-Quartz , 1941 .
[10] S. Roux,et al. ISAACS – interactive structure analysis of amorphous and crystalline systems , 2010 .
[11] J. Atanasoff,et al. Dynamical Determinitation of the Elastic Constants and Their Temperature Coefficients for Quartz , 1941 .
[12] S. Taraskin,et al. Connection between the true vibrational density of states and that derived from inelastic neutron scattering , 1997 .
[13] A. Ikushima,et al. LIGHT-SCATTERING STUDY OF THE GLASS TRANSITION IN SILICA, WITH PRACTICAL IMPLICATIONS , 1998 .
[14] M. Corno,et al. Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast , 2010 .
[15] Alfredo Pasquarello,et al. Origin of the High-Frequency Doublet in the Vibrational Spectrum of Vitreous SiO2 , 1997, Science.
[16] Aoki,et al. First-principles interatomic potential of silica applied to molecular dynamics. , 1988, Physical review letters.
[17] A. Wright,et al. Neutron scattering from vitreous silica IV. Time-of-flight diffraction☆ , 1990 .
[18] I. Farnan,et al. Dynamics of the α-β phase transitions in quartz and cristobalite as observed by in-situ high temperature 29Si and 17O NMR , 1992 .
[19] Julian D. Gale,et al. The General Utility Lattice Program (GULP) , 2003 .
[20] G. Mountjoy,et al. Molecular-dynamics modeling of Eu3+-ion clustering in SiO2 glass , 2009 .
[21] S. Bromley,et al. A new interatomic potential for nanoscale silica , 2003 .
[22] Kramer,et al. Force fields for silicas and aluminophosphates based on ab initio calculations. , 1990, Physical review letters.