Thermodynamics Of Supercooled Liquid Silicon And Its Glass Transition

The thermodynamic propeties of various phases of silicon, namely, crystalline, amorphous, and liquid, have been studied using the Reversible Scaling method within Monte Carlo simulations. The recently proposed Environment Dependent Interatomic Potential was employed to model the atomic interactions. The calculated Gibbs free energy and entropy of both crystalline and liquid phases are in good agreement with available experimental data. The glass transition is continuous, taking place at 1150 K. We have also determined the Kauzmann temperature, TK = 955 K, the thermodynamic fragility, F3/4 = 0.64, which indicates a fragile thermodynamic character to 1-Si, and the configurational entropy of the amorphous phase, Sconf ≈ 1.2 kB/atom.7541520Anderson, P.W., (1995) Science, 267, p. 1615Debennedeti, P.G., (1996) Metastable Liquids - Concepts and Principles, , (Princeton University Press, Princeton)Donovan, E.P., Spaepen, F., Turnbull, D., Poate, J.M., Jocobson, D.C., (1983) Applied Physics Letters, 42, p. 698De Koning, M., Antonelli, A., Yip, S., (1999) Phys. Rev. Lett., 83, p. 3973Justo, J.F., Bazant, M.Z., Kaxiras, E., Bulatov, V.V., Yip, S., (1997) Phys. Rev. B, 56, p. 8542De Koning, M., Antonelli, A., (1996) Phys. Rev. E, 53, p. 465(1997) Phys. Rev. B, 55, p. 735Miranda, C.R., Antonelli, A., to be publishedAngell, C.A., Bressel, R.D., Hemmati, M., Sare, E.J., Tucker, J.C., (2000) Phys. Chem. Chem. Phys., 2, p. 1559noteWooten, F., Winer, K., Weaire, D., (1985) Phys. Rev. Lett., 54, p. 1392Djordjevic, B.R., Thorpe, M.F., Wooten, F., (1995) Phys. Rev. B, 52, p. 5685Keblinski, P., Bazant, M.Z., Dash, R.K., Treacy, M.M., (2002) Phys. Rev. B, 66, p. 064104Angell, C.A., (1995) Science, 267, p. 1925Martinez, L.-M., Angell, C.A., (2001) Nature, 410, p. 663Vink, R.L.C., Barkema, G.T., (2002) Phys. Rev. Lett., 89, p. 07640