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

doi:10.2320/jinstmet.72.158

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 journal › Article › peer-review

Abstract

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 V_E, 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 V_i. The V_E-T and S-T relationships show notable inflections around 55 K showing a glass transition phenomenon. During the quench process, f_i continuously approaches to Gaussian form while γ₁ and γ₂ show significant inflections below T_g indicating that microstructure and local density fluctuation of the glassy solid suddenly freeze around T_g.

Original language	English
Pages (from-to)	158-162
Number of pages	5
Journal	Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals
Volume	72
Issue number	3
DOIs	https://doi.org/10.2320/jinstmet.72.158
Publication status	Published - 2008 Mar

Keywords

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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Molecular dynamics simulation and statistical analysis for glass transition in a Lennard-Jones system. / Sakuma, Ryo; Tarumi, Ryuichi; Hirao, Masahiko; Ichitsubo, Tetsu; Matsubara, Eiichiro; Saida, Junji.

In: Nippon Kinzoku Gakkaishi/Journal of the Japan Institute of Metals, Vol. 72, No. 3, 03.2008, p. 158-162.

Research output: Contribution to journal › Article › peer-review

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AU - Matsubara, Eiichiro

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