Interatomic potential effects on dynamical heterogeneities in liquid
SiO2 |
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Authors: | V V Hoang |
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Institution: | (1) Dept. of Physics, Institute of Technology, HoChiMinh City National University, 268 Ly Thuong Kiet Str., Distr. 10, HochiMinh City, Vietnam |
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Abstract: | Dynamical heterogeneities (DH) in low density liquid SiO2 have been
investigated by molecular dynamics (MD) method. Simulations were done in the
basic cube under periodic boundary conditions containing 3000 particles with
the pair interatomic potentials, which have a weak electrostatic interaction
and a Morse type short range interaction (PMSI). We have evaluated the
non-Gaussian parameter for the self part of the van Hove correlation
function and we found a clear evidence of the existence of DH in low density
liquid SiO2. Moreover, the atomic displacement distribution (ADD) in a
model has been obtained and it deviates from a Gaussian form. The results
have been compared with those obtained in another liquid SiO2 system
with the Born-Mayer interatomic potentials (BMP) in order to observe the
interatomic potential effects on the DH in the system and indeed, the
effects are strong. Calculations showed that particles of extremely low or
fast mobility have a tendency to form a cluster and mean cluster size of
most mobile and immobile particles in PMSI models increases with decreasing
temperature. In contrast, no systematic changes have been obtained for the
most mobile and immobile particles in BMP models. Calculations show that
there is no relation between local particle environment and particle
mobility in the system. |
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Keywords: | 61 43 Fs Glasses 78 55 Qr Amorphous materials glasses and other disordered solids 61 43 Bn Structural modeling: serial-addition models computer simulation 61 20 Lc Time-dependent properties relaxation |
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