Density-of-States Monte Carlo Simulation of a Binary Glass

Qiliang Yan, Tushar S. Jain, and Juan J. de Pablo
Phys. Rev. Lett. 92, 235701 – Published 9 June 2004

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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Received 30 June 2003

DOI:https://doi.org/10.1103/PhysRevLett.92.235701

©2004 American Physical Society

Authors & Affiliations

Qiliang Yan, Tushar S. Jain, and Juan J. de Pablo*

  • Department of Chemical Engineering, University of Wisconsin–Madison, Madison, Wisconsin 53706, USA

  • *Electronic address: depablo@engr.wisc.edu

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 92, Iss. 23 — 11 June 2004

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Letters

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×