Atomistic simulations of carbon diffusion and segregation in liquid silicon

JP Luo and A Alateeqi and LJ Liu and T Sinno, JOURNAL OF APPLIED PHYSICS, 122, 225705 (2017).

DOI: 10.1063/1.5006944

The diffusivity of carbon atoms in liquid silicon and their equilibrium distribution between the silicon melt and crystal phases are key, but unfortunately not precisely known parameters for the global models of silicon solidification processes. In this study, we apply a suite of molecular simulation tools, driven by multiple empirical potential models, to compute diffusion and segregation coefficients of carbon at the silicon melting temperature. We generally find good consistency across the potential model predictions, although some exceptions are identified and discussed. We also find good agreement with the range of available experimental measurements of segregation coefficients. However, the carbon diffusion coefficients we compute are significantly lower than the values typically assumed in continuum models of impurity distribution. Overall, we show that currently available empirical potential models may be useful, at least semi-quantitatively, for studying carbon (and possibly other impurity) transport in silicon solidification, especially if a multi-model approach is taken. Published by AIP Publishing.

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