Abstract
Because the speed and cost performance of computing has been dramatically increased and computational science has been progressed concomitantly, their utilization should be considered also in thermodynamic property estimation. When thermodynamic property data are not available, their estimation by the use of computation might be useful as their first guess. From this viewpoint, the estimation of activity coefficients of solutes and interaction parameters among them in dilute silicon solution has been tried by the use of ab initio calculation and Monte Carlo simulation.
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