Glass formation and thermodynamics of 3D simple system

Dang Minh Tan * , Pham Thanh Hieu , Nguyen Huu Toan and Ha Ngan Ha

* Corresponding author (tandang1412@gmail.com)

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Received: 18 Jan 2018
Revised: 11 Aug 2018
Accepted: 30 Nov 2018
Published: 03 Nov 2018
DOI: 10.22144/ctu.jen.2018.049
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Dang, M. T., Pham, T. H., Nguyen, H. T., & Ha, N. H. (2018). Glass formation and thermodynamics of 3D simple system. CTU Journal of Innovation and Sustainable Development , 54(10), 143-148. https://doi.org/10.22144/ctu.jen.2018.049
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No. 10 (2018)

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Abstract

We present molecular dynamics (MD) simulations of 3D simple monatomic supercooled liquid and glassy states obtained by cooling from liquid to glassy state. Models contain 2744 particles interacted via Lennard-Jones-Gauss potential. Evolution of structure and various thermodynamic properties upon cooling from liquid to glassy state is analyzed in detail via radial distribution function (RDF), temperature dependence of potential energy, mass density, time – temperature dependence of mean - squared displacement (MSD), coordination number distribution, bond-angle distribution, fraction of solidlike atoms and 3D visualization of atomic configurations. Via intensive MD simulation of glass formation in 3D simple supercooled liquids we find that fraction of solidlike atoms (i.e. with the slowest mobility) increases monotonously with a sudden increase in the vicinity of glass transition reaching almost 100% at low temperature to form a solid glassy state. 
Keywords: Dynamical heterogeneity, collective dynamics, glass formation, dynamics of supercooled liquids

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