scholarly journals Investigation of Pressure Effect on Structure of 3Al2O3.2SiO2 System

2019 ◽  
Vol 35 (4) ◽  
Author(s):  
Pham Tri Dung ◽  
Nguyen Quang Bau ◽  
Nguyen Thi Thu Ha ◽  
Mai Thi Lan
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
Boundary Conditions ◽  
Periodic Boundary ◽  
Pressure Effect ◽  
Bond Angle ◽  
Periodic Boundary Conditions ◽  
Pair Interaction ◽  
Dynamics Simulation

The paper presents research results of structure of the Mullite system (3Al2O3.2SiO2) by  Molecular Dynamics simulation (MDs) using the Born–Mayer– Huggins pair interaction and periodic boundary conditions. The simulation is performed with model of 5250 atoms at different pressure and at 3500 K temperature. The structural properties of the system have been clarified through analysis of the pair radial distribution function, the distribution of coordination number, the bond angle and the link between adjacent TOx units.

scholarly journals Molecular Dynamics Study the Factors Effecting the Structure of MgSiO3 Bulk

2019 ◽  
Vol 8 (2) ◽  
pp. 10
Author(s):  
Dung Nguyen Trong ◽  
Huy Nguyen Quoc
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Boundary Conditions ◽  
Radial Distribution Function ◽  
Coordination Number ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Angle Distribution ◽  
Structural Units ◽  
Dynamics Method

This paper studies the effect of atomic numbers (N), N=2000atoms, 3000atoms, 4000atoms, 5000atoms, 6000atoms at temperature (T), T=300K; N=5000atoms at T=300K, 500K, 1000K, 1500K, 2000K, 2500K, 3000K, 3500K; N=5000atoms at T=300K, 2000K with pressure (P), P=0GPa, 20GPa, 40GPa, 60GPa, 80GPa, 100GPa on the structure of MgSiO3 bulk by Molecular Dynamics method (MD) with Born-Mayer potential (BM), periodic boundary conditions. The results were analyzed through the radial distribution function (RDF), coordination number, angle distribution, size (l), energy (E). The results showed that there are the effects of factors on the structure of MgSiO3 bulk. In addition, with the atomic number (N), temperature (T), different pressures (P) at temperature T=300K, 2000K there are the appearance and disappearance of links Si-Si, Si-O, O-O, Si-Mg, O-Mg, Mg-Mg and number of structural units SiO4, SiO5, SiO6, MgO3, MgO4, MgO5, MgO6, MgO7, MgO8, MgO9 , MgO10, MgO11, MgO12

Computer-Generated Structural Models for a-Si:H

1988 ◽  
Vol 141 ◽  
Author(s):  
Laurent J. Lewis ◽  
Normand Mousseau ◽  
FranÇois Drolet
Keyword(s):  
Molecular Dynamics ◽  
Boundary Conditions ◽  
Amorphous Silicon ◽  
Periodic Boundary ◽  
Hydrogenated Amorphous Silicon ◽  
Structural Models ◽  
Periodic Boundary Conditions ◽  
Dynamics Simulations ◽  
Hydrogenated Amorphous ◽  
Good Agreement

AbstractA new algorithm for generating fully-coordinated hydrogenated amorphous silicon models with periodic boundary conditions is presented. The hydrogen is incorporated into an a-Si matrix by a bond-switching process similar to that proposed by Wooten, Winer, and Weaire, making sure that four-fold coordination is preserved and that no rings with less than 5 members are created. After each addition of hydrogen, the structure is fully relaxed. The models so obtained, to be used as input to molecular dynamics simulations, are found to be in good agreement with experiment. A model with 12 at.% H is discussed in detail.

Short Order and Hydrogen Transport in Amorphous Palladium Materials

2009 ◽  
Vol 283-286 ◽  
pp. 149-154 ◽  
Author(s):  
E.A. Pastukhov ◽  
N.I. Sidorov ◽  
Valery A. Polukhin ◽  
V.P. Chentsov
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulation ◽  
The Other ◽  
Dynamics Simulation ◽  
Hydrogen Transport ◽  
Sphere Model ◽  
Model Calculations ◽  
Function Calculation ◽  
Partial Radial Distribution Function

Molecular dynamics simulation was used for investigating hydrogen migration in Pd-Si alloy at a temperature Т = 300 K. The strong affect of hydrogen dynamics and its defects creation to structure of palladium matrix is stated. The partial radial distribution function calculation for silicon specifies a preferable arrangement of silicon atoms relative to each other in the second coordination sphere. Model calculations have shown that not only silicon atoms can affect hydrogen mobility. Hydrogen itself also can significantly change the diffusion of the other components in the alloy.

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