Beyond Finite-Size Scaling in Solidification Simulations

Although computer simulation has played a central role in the study of nucleation and growth since the earliest molecular dynamics simulations almost 50 years ago, confusion surrounding the effect of finite size on such simulations has limited their applicability. Modeling solidification in molten tantalum on the Blue Gene/L computer, we report here on the first atomistic simulation of solidification that verifies independence from finite-size effects during the entire nucleation and growth process, up to the onset of coarsening. We show that finite-size scaling theory explains the observed maximal grain sizes for systems up to about 8 000 000 atoms. For larger simulations, a crossover from finite-size scaling to more physical size-independent behavior is observed.