Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2011-08-15
Physics
Condensed Matter
Statistical Mechanics
12 pages, 1 table, 7 figures, recently submitted to a journal for peer-review
Scientific paper
Using a recently developed thermodynamic integration method, we compute the precise values of the excess Gibbs free energy (G^e) of the high density liquid (HDL) phase with respect to the crystalline phase at different temperatures (T) in the supercooled region of the Stillinger-Weber (SW) silicon [F. H. Stillinger and T. A. Weber, Phys. Rev. B. 32, 5262 (1985)]. Based on the slope of G^e with respect to T, we find that the absolute entropy of the high density liquid (HDL) phase shows a nonmonotonic dependence on temperature at the liquid--liquid transition temperature of T_{LL}=1060 K. Our result is consistent with the earlier observation of a nonmonotonic dependence of the enthalpy on temperature in molecular dynamics simulations starting in the HDL phase at a temperature just above T_{LL} [S. Sastry and C. A. Angell, Nat. Mater. 2, 739 (2003)]. Our result provides a thermodynamic route by means of which the liquid--amorphous transition occurs in SW silicon, and possibly, in real silicon.
Apte Pankaj A.
Gautam Arvind K.
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