Construction of the free energy landscape by the density functional approarch

Takashi Yoshidome, Akira Yoshimori, Takashi Odagaki

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

We propose a new method to construct the free energy landscape in the configurational space, where the density functional approach to the thermodynamic function is exploited. In order to demonstrate the validity of the method, we construct the free energy landscape for rearrangement of atoms in an FCC crystal of hard spheres. Analyzing the relaxation process, we deduce two concepts of rearranging region, one is the simultaneously rearranging region (SRR) which is defined by the difference between two adjacent regions. The other is the cooperatively rearranging region (CRR) which is the spheres involved in the saddle configuration between two adjacent regions. The latter region corresponds to the region introduced by Adam and Gibbs. We show that the SRR and the CRR can be determined explicitly from the free energy landscape.

Original languageEnglish
Article number054005
Journaljournal of the physical society of japan
Volume75
Issue number5
DOIs
Publication statusPublished - 2006 May 1
Externally publishedYes

Keywords

  • Cooperatively and simultaneously rearranging region
  • Density functional theory
  • Free energy landscape
  • Glass transition

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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