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

Planning Office

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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10.2320/jinstmet.72.158

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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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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 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.",

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AU - Tarumi, Ryuichi

AU - Hirao, Masahiko

AU - Ichitsubo, Tetsu

AU - Matsubara, Eiichiro

AU - Saida, Junji

PY - 2008/3

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N2 - 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.

AB - 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.

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

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Keywords

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