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Bauchy, M. and M. Micoulaut. 2011. "From pockets to channels: Density-controlled diffusion in sodium silicates." Physical Review B, 83 (18): 184118. APS, http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.184118.


Bauchy, M. and M. Micoulaut. 2011. "From pockets to channels: Density-controlled diffusion in sodium silicates." Physical Review B, 83 (18): 184118. APS, http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.184118.
"Classical molecular dynamics is used to study the dynamics of sodium atoms in liquid Na2O-3SiO2 (NS3) as a function of system density. It is found that diffusion displays different régimes with increasing density at fixed temperature: a channel-connected network at ambient pressures which reduces to small pockets once the density is increased. The obtained features can be further characterized by the probability of Na hopping that shows a percolative behavior at around 2.25 g/cm3 at the lowest temperature of 1500 K, which correlates with a threshold in the coordination number of the silicon and oxygen atoms. These results highlight the fact that transport properties in simple silicates can be substantially modified under a limited density change."

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