Molecular dynamics simulation and statistical analysis for glass transition in a Lennard-Jones system

Ryo Sakuma, Ryuichi Tarumi, Masahiko Hirao, Tetsu Ichitsubo, Eiichiro Matsubara, Junji Saida

Research output: Contribution to journalArticlepeer-review


Microstructure of glassy solids have been investigated by molecular dynamics (MD) simulation coupled with a Voronoi-Delaunay (VD) tessellation. NTP ensemble MD models are constructed from Ar atoms interacting via Lennard-Jones potential and glassy solids have been obtained by rapid quenches from an equilibrium liquid state. By utilizing the VD tessellation for a quenching process, we calculated statistical variables (expected value VE, variance σ2, deviation σ, skewness γ1, kurtosis γ2, probability density distribution function. f i and Shannon's information entropy S) from volumes of Voronoi polyhedra Vi. The VE-T and S-T relationships show notable inflections around 55 K showing a glass transition phenomenon. During the quench process, fi continuously approaches to Gaussian form while γ1 and γ2 show significant inflections below Tg indicating that microstructure and local density fluctuation of the glassy solid suddenly freeze around Tg.

Original languageEnglish
Pages (from-to)158-162
Number of pages5
JournalNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Issue number3
Publication statusPublished - 2008 Mar


  • Density fluctuation
  • Glass transition
  • Molecular dynamics simulation
  • Statistical analysis
  • Voronoi-Delaunay tessellation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Mechanics of Materials
  • Metals and Alloys
  • Materials Chemistry


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