Ab initio modeling of volume-temperature curves for glassforming systems

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

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

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
Volume353
Issue number13-15 SPEC. ISS.
DOIs
StatePublished - May 15 2007

Fingerprint

curves
Enthalpy
enthalpy
Temperature
temperature
Selenium
transition points
selenium
Glass transition
Physics
Cooling
cooling
physics
glass
Liquids
matrices
liquids

All Science Journal Classification (ASJC) codes

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

Cite this

Mauro, John ; Loucks, Roger J. ; Balakrishnan, Jitendra ; Varshneya, Arun K. / Ab initio modeling of volume-temperature curves for glassforming systems. In: Journal of Non-Crystalline Solids. 2007 ; Vol. 353, No. 13-15 SPEC. ISS. pp. 1274-1278.
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Ab initio modeling of volume-temperature curves for glassforming systems. / Mauro, John; Loucks, Roger J.; Balakrishnan, Jitendra; Varshneya, Arun K.

In: Journal of Non-Crystalline Solids, Vol. 353, No. 13-15 SPEC. ISS., 15.05.2007, p. 1274-1278.

Research output: Contribution to journalArticle

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