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Ho Chi Minh City, Vietnam

Hoang V.V.,National University of HochiMinh City | Odagaki T.,Tokyo Denki University
Solid State Communications | Year: 2010

Atomic mechanism of glass formation in supercooled monatomic liquids is monitored via analyzing the spatial arrangement of solid-like atoms. The supercooled states are obtained by cooling from the melt using molecular dynamics (MD) simulation. Solid-like atoms, detected via Lindemann-like freezing criterion, are found throughout the liquid. Their number increases with decreasing temperature and they form clusters. In the deeply supercooled region, all solid-like atoms form a single percolation cluster which spans throughout the system. The number of atoms in this cluster increases steeply with further cooling. Glass formation in supercooled liquids occurs when a single percolation cluster of solid-like atoms involves the majority of atoms in the system to form a relatively rigid glassy solid. By analyzing the temperature dependence of static and dynamic properties, we identify three characteristic temperatures of glass formation in supercooled liquids including the VogelFulcher temperature. © 2010 Elsevier Ltd. All rights reserved. Source


Hoang V.V.,National University of HochiMinh City
European Physical Journal D | Year: 2011

Glass formation in simple monatomic nanoparticles has been studied by molecular dynamics simulations in spherical model with a free surface. Models have been obtained by cooling from the melt toward glassy state. Atomic mechanism of glass formation was monitored via spatio-temporal arrangement of solid-like and liquid-like atoms in nanoparticles. We use Lindemann freezing-like criterion for identification of solid-like atoms which occur randomly in supercooled region. Their number grows intensively with decreasing temperature and they form clusters. Subsequently, single percolation solid-like cluster occurs at temperature above the glass transition. Glass transition occurs when atoms aggregated into this single percolation cluster are in majority in the system to form relatively rigid glassy state. Solid-like domain is forming in the center of nanoparticles and grows outward to the surface. We found temperature dependence of potential energy, mean-squared displacement (MSD) of atoms, diffusion constant, incoherent intermediate scattering function, radial distribution function (RDF), local bond-pair orders detected by Honeycutt-Andersen analysis, radial density profile and radial atomic displacement distributions in nanoparticles. We found that liquid-like atoms in models obtained below glass transition have a tendency to concentrate in the surface layer of nanoparticles. However, they do not form a purely liquid-like surface layer coated nanoparticles. © 2011 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg. Source


Van Hoang V.,National University of HochiMinh City
Philosophical Magazine | Year: 2011

The atomic mechanism of a glass-to-liquid transition in a monatomic Lennard-Jones (LJ) glass was studied using the molecular dynamics (MD) method. Glassy models were heated up from low temperature at two different heating rates and a glass-to-liquid transition found to occur at the higher heating rate. The temperature dependence of the potential energy, mean-squared-displacements (MSD) of the atoms and the self-intermediate scattering function indicate clearly that a glass transition occurs in the system. The atomic mechanism of the glass-to-liquid transition was investigated by analyzing the spatio-temporal arrangement of liquid-like atoms in the system upon heating. Liquid-like atoms were detected using the Lindemann-melting-like criterion. Upon heating, liquid-like atoms occur at temperatures far below the glass transition temperature (Tg) due to local instabilities. Their number increases upon further heating and they form clusters. Subsequently, a single percolation cluster of liquid-like atoms appears, which spans the system at Tg. The percentage of liquid-like atoms aggregated into this single percolation cluster reaches more than 83% at the melting point (Tm) to form a liquid phase. These results show previously unreported aspects of the glass-to-liquid transition and share some trends observed for homogeneous melting of crystalline solids without a free surface. © 2011 Taylor & Francis. Source


Hoang V.V.,National University of HochiMinh City
Physica B: Condensed Matter | Year: 2011

Atomic mechanism of the heating-induced phase transitions of the monatomic Lennard-Jones (LJ) glass has been studied via molecular dynamics (MD) simulations. Monatomic LJ glass was heated up at two different heating rates, crystallization occurs at the lowest one and further heating leads to the melting of LJ crystal. Thermodynamics of the phase transitions and corresponding evolution of structural properties upon heating have been analyzed in details. Atomic mechanism of a crystallization of the glassy state was monitored via spatio-temporal arrangements of the atoms involved in the 1421 bond-pair of the fcc crystalline structure. The 1421 bond-pair was detected via the HoneycuttAndersen analysis [J.D. Honeycutt, H.C. Andersen, J. Phys. Chem. 91 (1987) 4950]. We found that crystallization of the monatomic LJ glass occurs via homogeneous local rearrangements of atoms in the glassy matrix and we found an important role of the liquid-like atoms (existed in the glassy state) in crystallization of the system. In addition, spatio-temporal arrangements of the liquid-like atoms in the system upon further heating were shown in order to clarify the atomic mechanism of a melting of the obtained LJ crystal. Liquid-like atoms were defined by the Lindemann melting criterion. Our results provide previously un-reported data and give deeper understanding of the heating-induced phase transitions in the less stable metallic glasses, which have been observed in practice. © 2011 Elsevier B.V. Source


Hoang V.V.,National University of HochiMinh City | Odagaki T.,Tokyo Denki University
Journal of Physical Chemistry B | Year: 2011

Atomic mechanism of glass formation of a supercooled simple monatomic liquid with Lennard-Jones-Gauss (LJG) interatomic potential is studied by molecular dynamics (MD) simulation. Supercooled and glassy states are obtained by cooling from the melt. Glassy state obtained at low temperatures is annealed for very long time, on the order of microsecond, and we find that glassy state remains unchanged and that the long-lived glassy state of a simple monatomic system in three dimensions is realized. We analyze the spatiotemporal properties of solid-like and liquid-like atoms that are defined by the Lindemann-like freezing criterion. The number of solid-like atoms, distributed throughout the liquid, increases with decreasing temperature toward glass transition and they form clusters. In the deeply supercooled region, almost all solid-like atoms form a single percolation cluster and its characteristic size increases sharply on further cooling. Glass formation in supercooled liquid occurs when a single percolation cluster of solid-like atoms involves a majority of atoms to form a relatively rigid solid phase. We also obtain several physical quantities of the system, including temperature dependence of mass density, Lindemann ratio, incoherent intermediate scattering function, α-relaxation time, evolution of radial distribution function, and local bond-pair orders detected by Honeycutt-Andersen analysis. We identify three characteristic temperatures related to the vitrification: a temperature at which crossover from liquid-like to solid-like dynamics occurs on cooling, the glass transition temperature, and the Vogel-Fulcher-Tammann temperature. Behavior of liquid-like atoms in glassy state has been analyzed and discussed. © 2011 American Chemical Society. Source

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