PMID: 15245169Jul 13, 2004Paper

Density-of-states Monte Carlo simulation of a binary glass

Physical Review Letters
Qiliang YanJuan J de Pablo

Abstract

A newly proposed Monte Carlo formalism has been used to simulate a glass-forming liquid above and below the glass transition temperature. The heat capacity exhibits a sharp peak at a temperature lower than that reported from extensive molecular dynamics simulations. Its height is larger than that reported earlier. At temperatures below mode coupling, the average inherent-structure energy of the configurations generated in this work is significantly lower than that reported in the literature. The entropy of the supercooled liquid is calculated directly from our simulations and that of a disordered solid is calculated by a normal-mode analysis. We find that at low temperatures these two entropy curves become essentially parallel. They do not intersect each other, raising questions about the existence of a Kauzmann temperature in this glass-forming mixture.

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Citations

Oct 10, 2009·The Journal of Chemical Physics·F Calvo, D J Wales
Aug 6, 2005·The Journal of Chemical Physics·Dmitry V Matyushov, C A Angell
Aug 4, 2007·The Journal of Chemical Physics·Florent CalvoDavid J Wales
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