Analysis of structural change across the liquid-liquid transition and the Widom line in supercooled Stillinger-Weber silicon

Abstract

We consider the changes in the structure of supercooled Stillinger-Weber silicon at pressures at which the studied range of temperatures traverses the liquid-liquid transition or the ‘Widom line’ (at which the isothermal compressibility or the specific heat exhibit a maximum). In addition to the conventional characterizations in terms of the pair correlation function and bond orientational order, we analyse the statistics of rings in the bond network, as well as the statistics of clusters of low density liquid (LDL) and high density liquid (HDL) like atoms. We investigate the nature of the change in these structural characterizations when the liquid-liquid transition line or the Widom line is crossed. We find that the isobaric temperature variation of these structural features reveal clear indications of maximal structural heterogeneity or frustration upon crossing the liquid-liquid transition or the Widom line, as in the case of water, but with some differences in detail, which we discuss.