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

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)158-162
ページ数5
ジャーナルNippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
72
3
DOI
出版ステータスPublished - 2008 3

ASJC Scopus subject areas

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

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