Modeling phase separation in nonstoichiometric silica.
We have modeled the decomposition of nonstoichiometric amorphous SiOx upon annealing into silicon and stoichiometric silica, using a new method based on mapping Metropolis Monte Carlo simulations onto rate equations. The concentrations of all oxidation states of silicon are derived as a function of time and found to attain steady-state values at long times dependent on temperature T and oxygen content x. The degree of phase separation and the sizes of Si particles are predicted as a function of T and x, enabling greater control over the size of silicon quantum dots in silica matrices.
Burlakov
V M
VM
Department of Materials, University of Oxford, Parks Road, Oxford OXI 3PH, United Kingdom.
Briggs
G A D
GA
Sutton
A P
AP
Bongiorno
Angelo
A
Pasquarello
Alfredo
A