Ab initio modeling of volume-temperature curves for glassforming systems

John C. Mauro, Roger J. Loucks, Jitendra Balakrishnan, Arun K. Varshneya

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


We derive a new model of the glass transition for isobaric conditions. Our model is based on mapping the continuous (3N + 1)-dimensional enthalpy landscape of a glassforming system to a discrete set of inherent structure and transition point enthalpies. Using a master equation approach, we follow the time evolution of a system from its equilibrium liquid state through an arbitrary cooling path. Our model employs a phase space distribution matrix to enable computation of macroscopic properties as a function of time. We have implemented our model for selenium and present the first-ever volume-temperature curves of a glassforming system based solely on ab initio physics.

Original languageEnglish (US)
Pages (from-to)1274-1278
Number of pages5
JournalJournal of Non-Crystalline Solids
Issue number13-15 SPEC. ISS.
StatePublished - May 15 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry


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