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

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 Study on the Influence of Factors on the Structure and Mechanical Properties of Amorphous Aluminium by Molecular Dynamics Method

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Tuan Tran Quoc ◽  
Dung Nguyen Trong ◽  
Ştefan Ţălu
Keyword(s):  
Phase Transition ◽  
Mechanical Property ◽  
Molecular Dynamics ◽  
Distribution Function ◽  
Transition Temperature ◽  
Total Energy ◽  
Radial Distribution Function ◽  
Phase Transition Temperature ◽  
Structural Units ◽  
Dynamics Method

The influence of the number of atoms, N = 3000, 5000, 7000, and 9000 atoms, at temperature T = 300 K and temperatures T = 300, 500, 700, 900, 1100, 1300, and 1500 K at N = 9000 atoms, on microscopic structure, phase transition temperature, and mechanical property of bulk aluminium in an amorphous state is studied by the molecular dynamics method with the Sutton–Chen embedded interaction potential and the periodic boundary condition. Structural results are analyzed through the radial distribution function, the total energy of the system, the size, and the common neighbor analysis. The phase transition temperature is determined by the relationship between the total energy of the system and temperature. The mechanical property is derived from the deformation along the Z-axis. It can be noted that when the number of atoms increases, the first peak’s position for radial distribution function changes, the first peak’s height decreases, the number of FCC and HCP structural units decreases, the number of Amor structural units increases, and the total energy of system increases. It can be seen that when temperature increases, the first peak’s position changes, the first peak’s height decreases, the number of FCC and HCP structural units decreases, the number of Amor structural units increases, and the total energy of the system decreases. The obtained results are very useful for experimental studies in the future.

The Influence of Temperature, the Pressure at Room Temperature, the Pressure at High Temperature on Structure and Heterogeneous Dynamics of Casio3 Bulk

2018 ◽  
Vol 7 (3.19) ◽  
pp. 140 ◽  
Author(s):  
Nguyen Trong Dung
Keyword(s):  
Molecular Dynamics ◽  
Boundary Condition ◽  
Distribution Function ◽  
High Temperature ◽  
Radial Distribution Function ◽  
Room Temperature ◽  
Angle Distribution ◽  
Structural Units ◽  
Influence Of Temperature ◽  
Heterogeneous Dynamics

This paper investigates the influence of temperature, the pressure at 300K, the pressure at 2000K on microstructure and heterogeneous dynamics of CaSiO3 bulk by molecular dynamics Born - Mayer, boundary condition. Samples analyzed by a radial distribution function, coordinate number, angle distribution, number of structural units, size, energy, heterogeneous dynamics showed the influence of factors on structure and heterogeneous dynamics of CaSiO3 bulk. In addition, at temperatures, the pressure at 300K and pressure at 2000K lead to Si-Si (Si2), Si-O (SiO), Si-Ca (SiCa), O-O (OO), O-Ca (OCa), Ca-Ca (Ca2), and CaOx, x = 3, 4, 5, 6, 7, 8, 9, 10, 11, 12; SiOy, y=4, 5, 6, significant changes  

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.

Local Structure of MD Simulated Soda-Lime-Silicate Glass

1996 ◽  
Vol 455 ◽  
Author(s):  
Xianglong Yuan ◽  
Alastair N. Cormack
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Radial Distribution Function ◽  
Coordination Number ◽  
Silicate Glass ◽  
Local Structure ◽  
Soda Lime ◽  
Composition Change ◽  
Soda Lime Silicate Glass ◽  
Cluster Phenomenon

ABSTRACTSimulation of soda-lime-silicate (sis) glass has been performed using molecular dynamics (MD). The local structure of each component is analyzed extensively in terms of total radial distribution function and coordination number and found to be insensitive to the composition change. Because of its big size, Na+/Ca2+ shows a behavior rather like O2− instead of Si4+. It is evident that the CN and local structure of Na+ with O2− are similar to those in crystalline a-Na2Si2O5. Finally, the Na+/Ca2+ cluster phenomenon is discussed.

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