Journal of Metastable and Nanocrystalline Materials, 2003
Journal of Metastable and Nanocrystalline Materials: Winter e-volume 2003: Computer Simulation of... more Journal of Metastable and Nanocrystalline Materials: Winter e-volume 2003: Computer Simulation of The Effects of B, P Concentration on The Pore Distribution in The Amorphous Co-B, Co-P Alloys.
The glass transition and thermodynamics of spherical liquid TiO(2) nanoparticles, with different ... more The glass transition and thermodynamics of spherical liquid TiO(2) nanoparticles, with different sizes ranging from 2 to 5 nm, have been studied in a model under non-periodic boundary conditions. We use the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. The structural properties of liquid nanoparticles at 3500 K have been analyzed in detail through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, we also show the radial density profile in nanoparticles. Calculations show that size effects on the structure of a model are significant and that liquid TiO(2) nanoparticles have a distorted pentahedral network structure with the mean coordination numbers Z(Ti-O)≈5.0 and Z(O-Ti)≈2.5, while amorphous TiO(2) nanoparticles have an octahedral network structure. The temperature dependence of the surface structure and surface energy of the nanoparticles has been obtained and is presented. In addition, the size dependence of the glass transition temperature and the temperature dependence of the diffusion constant of atomic species have been found and are discussed.
... At the end of the calculations, we can obtain an array of pores that do not overlap with each... more ... At the end of the calculations, we can obtain an array of pores that do not overlap with each other or any surrounding atoms. 3. Results and discussions. 3.1. Structural characteristics. ... B 65 (2002), p. 104202. 12. DK Belashchenko, VV Hoang and PK Hung. J. Non-Cryst. Solids. ...
We investigated the pressure-induced structural transformation in liquid and amorphous Al 2 O 3 b... more We investigated the pressure-induced structural transformation in liquid and amorphous Al 2 O 3 by the molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. ...
Structure and thermodynamics properties of liquid and amorphous Al 2 O 3 have been investigated b... more Structure and thermodynamics properties of liquid and amorphous Al 2 O 3 have been investigated by Static Relaxation (SR) and Molecular Dynamics (MD) methods. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer ...
... Static and dynamic properties of simulated liquid and amorphous GeO2 Vo Van Hoang Department ... more ... Static and dynamic properties of simulated liquid and amorphous GeO2 Vo Van Hoang Department of Physics, College of Natural Sciences, HochiMinh City National University, 227 Nguyen Van Cu Street, Distr. 5, HochiMinh City, Vietnam E-mail: [email protected] ...
We perform molecular dynamics (MD) simulation of diffusion in liquid GeO 2 at the temperatures ra... more We perform molecular dynamics (MD) simulation of diffusion in liquid GeO 2 at the temperatures ranged from 3000 to 5000 K and densities ranged from 3.65 to 7.90 g/cm 3 . Simulations were done in a model containing 3000 particles with the new interatomic potentials for liquid ...
Diffusion in simulated liquid GeO 2 under pressure at different temperatures has been studied via... more Diffusion in simulated liquid GeO 2 under pressure at different temperatures has been studied via isochore molecular dynamics (MD) simulation in a model containing 3000 particles with interatomic potentials that have weak Coulomb interaction and Morse-type short-range interaction. ...
... Vo Van Hoang et al. investigated pressure-induced structural transformation in liquid Al 2 O ... more ... Vo Van Hoang et al. investigated pressure-induced structural transformation in liquid Al 2 O 3 by molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with BornMayer type pair potentials [13]. ...
Journal of Metastable and Nanocrystalline Materials, 2003
Journal of Metastable and Nanocrystalline Materials: Winter e-volume 2003: Computer Simulation of... more Journal of Metastable and Nanocrystalline Materials: Winter e-volume 2003: Computer Simulation of The Effects of B, P Concentration on The Pore Distribution in The Amorphous Co-B, Co-P Alloys.
The glass transition and thermodynamics of spherical liquid TiO(2) nanoparticles, with different ... more The glass transition and thermodynamics of spherical liquid TiO(2) nanoparticles, with different sizes ranging from 2 to 5 nm, have been studied in a model under non-periodic boundary conditions. We use the pairwise interatomic potentials proposed by Matsui and Akaogi. Models have been obtained by cooling from the melt via molecular dynamics (MD) simulation. The structural properties of liquid nanoparticles at 3500 K have been analyzed in detail through the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, we also show the radial density profile in nanoparticles. Calculations show that size effects on the structure of a model are significant and that liquid TiO(2) nanoparticles have a distorted pentahedral network structure with the mean coordination numbers Z(Ti-O)≈5.0 and Z(O-Ti)≈2.5, while amorphous TiO(2) nanoparticles have an octahedral network structure. The temperature dependence of the surface structure and surface energy of the nanoparticles has been obtained and is presented. In addition, the size dependence of the glass transition temperature and the temperature dependence of the diffusion constant of atomic species have been found and are discussed.
... At the end of the calculations, we can obtain an array of pores that do not overlap with each... more ... At the end of the calculations, we can obtain an array of pores that do not overlap with each other or any surrounding atoms. 3. Results and discussions. 3.1. Structural characteristics. ... B 65 (2002), p. 104202. 12. DK Belashchenko, VV Hoang and PK Hung. J. Non-Cryst. Solids. ...
We investigated the pressure-induced structural transformation in liquid and amorphous Al 2 O 3 b... more We investigated the pressure-induced structural transformation in liquid and amorphous Al 2 O 3 by the molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer type pair potentials. ...
Structure and thermodynamics properties of liquid and amorphous Al 2 O 3 have been investigated b... more Structure and thermodynamics properties of liquid and amorphous Al 2 O 3 have been investigated by Static Relaxation (SR) and Molecular Dynamics (MD) methods. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with Born-Mayer ...
... Static and dynamic properties of simulated liquid and amorphous GeO2 Vo Van Hoang Department ... more ... Static and dynamic properties of simulated liquid and amorphous GeO2 Vo Van Hoang Department of Physics, College of Natural Sciences, HochiMinh City National University, 227 Nguyen Van Cu Street, Distr. 5, HochiMinh City, Vietnam E-mail: [email protected] ...
We perform molecular dynamics (MD) simulation of diffusion in liquid GeO 2 at the temperatures ra... more We perform molecular dynamics (MD) simulation of diffusion in liquid GeO 2 at the temperatures ranged from 3000 to 5000 K and densities ranged from 3.65 to 7.90 g/cm 3 . Simulations were done in a model containing 3000 particles with the new interatomic potentials for liquid ...
Diffusion in simulated liquid GeO 2 under pressure at different temperatures has been studied via... more Diffusion in simulated liquid GeO 2 under pressure at different temperatures has been studied via isochore molecular dynamics (MD) simulation in a model containing 3000 particles with interatomic potentials that have weak Coulomb interaction and Morse-type short-range interaction. ...
... Vo Van Hoang et al. investigated pressure-induced structural transformation in liquid Al 2 O ... more ... Vo Van Hoang et al. investigated pressure-induced structural transformation in liquid Al 2 O 3 by molecular dynamics (MD) method. Simulations were done in the basic cube under periodic boundary conditions containing 3000 ions with BornMayer type pair potentials [13]. ...
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