Abstract
Molecular dynamics (MD) simulations were carried out in order to investigate the structure and transport properties of boron oxide melt, as a function of pressure. The simulations show a rapid initial increase in the diffusion coefficients of boron and oxygen ions to ∼5−7 GPa, followed by a slower increase from 7 to 14 GPa. The increase in ion diffusivities is correlated with an increase in the proportion of BO4 to BO3 units. These results can be used to help rationalize an increase in growth rate of boron suboxide (B6O) crystals, observed from B2O3−B6O melts in the 0−4 GPa pressure range.
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