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.

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

Influence of impurity concentration, atomic number, temperature and tempering time on microstructure and phase transformation of Ni1−xFex (x = 0.1, 0.3, 0.5) nanoparticles

2018 ◽  
Vol 32 (18) ◽  
pp. 1850204 ◽  
Author(s):  
Nguyen Trong Dung
Keyword(s):  
Phase Transition ◽  
Distribution Function ◽  
Transition Temperature ◽  
Radial Distribution Function ◽  
Phase Transition Temperature ◽  
Atomic Number ◽  
Radial Distribution ◽  
Amorphous State ◽  
Common Neighbor ◽  
Tempering Time

The influence of the concentration of impurity Fe in nanoparticles Ni[Formula: see text]Fe[Formula: see text] with x = 0.1, 0.3 and 0.5 at T = 300 K; 4000 atoms, 5324 atoms, 6912 atoms and 8788 atoms at T = 300 K; 6912 atoms at T = 1500 K, 1300 K, 1100 K, 900 K, 700 K, 600 K, 500 K and 300 K and tempering time t = 500 ps at 6912 atoms on microstructure, phase transition temperature of Ni[Formula: see text]Fe[Formula: see text] nanoparticles is studied by molecular dynamics method with the Sutton–Chen embedded interaction potential and liberal boundary conditions. The structural properties are analyzed through the radial distribution function, the energy, the size, the phase transition temperature (determined by the relationship between total energy and temperature) and combined with the common neighbor analysis (CNA) method. The obtained first peak positions of the radial distribution function for the lengths of atomic pair Fe–Fe, Fe–Ni and Ni–Ni are consistent with the experimental data. In Ni[Formula: see text]Fe[Formula: see text] nanoparticles always exist in three types of structures (FCC, HCP, Amor) and phase transition temperatures range from 500 K to 700 K. When the concentration of impurity Fe in Ni[Formula: see text]Fe[Formula: see text] nanoparticles increases, then nanoparticles move from crystalline to amorphous state. When Ni[Formula: see text]Fe[Formula: see text] nanoparticles are at amorphous state, then the influence of factors such as the atomic number, the temperature and the tempering time on structure and transition temperature is negligible.

Molecular dynamics studies the effect of structure MgSiO3 bulk on formation process geology of the Earth

2019 ◽  
Vol 08 (03) ◽  
pp. 1950011 ◽  
Author(s):  
Nguyen Trong Dung ◽  
Nguyen Chinh Cuong ◽  
Duong Quoc Van
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Total Energy ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Formation Process ◽  
Pair Interaction ◽  
Effect Of Temperature ◽  
Angle Distribution ◽  
The Earth

The paper studies the effect of temperature ([Formula: see text]), ([Formula: see text], 3200, 4000, 5000, 6000, 7000[Formula: see text]K) at pressure [Formula: see text][Formula: see text]GPa; pressure ([Formula: see text]), ([Formula: see text], 100, 200, 300, 350, 400[Formula: see text]GPa) at [Formula: see text][Formula: see text]K and thermal annealing time ([Formula: see text]), [Formula: see text][Formula: see text]ps (after 105 steps) at [Formula: see text][Formula: see text]K, [Formula: see text][Formula: see text]Gpa) on the structure of MgSiO3 bulk 3000 atoms by Molecular Dynamics (MD) simulation using Born–Mayer (BM) pair interaction potential and periodic boundary conditions. The structural results are analyzed through the Radial Distribution Function (RDF), the Coordination Number (CN), the angle distribution, size ([Formula: see text]), total energy of the system ([Formula: see text]) and the bonding lengths. The results show that the temperature and pressure had influenced the structural properties of MgSiO3 bulk and formation process geology of the Earth. In addition, the center of the Earth with [Formula: see text][Formula: see text]K and [Formula: see text][Formula: see text]GPa has appearance and disappearance of the Si–Si, Si–O, O–O, Si–Mg, O–Mg, Mg–Mg bonds and SiO4, SiO5, SiO6, MgO3, MgO4, MgO5, MgO6, MgO7, MgO8, MgO9, MgO[Formula: see text], MgO[Formula: see text], MgO[Formula: see text] angle distributions. When increasing the depth of the Earth’s surface [Formula: see text] lead to size [Formula: see text] of MgSiO3 decreases, total energy of the system ([Formula: see text]) increases, position of first peak of Radial Distribution Function (RDF) is [Formula: see text], height of RDF is [Formula: see text] varies greatly with [Formula: see text] from [Formula: see text][Formula: see text]km to [Formula: see text][Formula: see text]km, gradually decreasing with [Formula: see text] from [Formula: see text][Formula: see text]km to [Formula: see text][Formula: see text]km and the smallest structural change with [Formula: see text][Formula: see text]km that shows has influence affects on the geological formation of the Earth.

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  

Confinement effects of graphene oxide nanosheets on liquid–solid phase transition of water

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97446-97457 ◽  
Author(s):  
Meymanat Zokaie ◽  
Masumeh Foroutan
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Graphene Oxide ◽  
Transition Temperature ◽  
Molecular Dynamics Simulations ◽  
Phase Transition Temperature ◽  
Solid Phase ◽  
Graphene Oxide Nanosheets ◽  
Solid Phase Transition ◽  
Dynamics Simulations

In this work, the liquid–solid phase transition temperature of water confined between two graphene oxide (GO) sheets is investigated using molecular dynamics simulations.

The structure of membranes and membrane proteins embedded in amorphous ice

1992 ◽  
Vol 50 (1) ◽  
pp. 432-433
Author(s):  
Uwe Lücken ◽  
Joachim Jäger
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Membrane Proteins ◽  
Phase Transition Temperature ◽  
Lipid Vesicles ◽  
Freezing Stress ◽  
Amorphous Ice ◽  
Different Temperatures ◽  
Band Pass ◽  
Lipid Polymorphism

TEM imaging of frozen-hydrated lipid vesicles has been done by several groups Thermotrophic and lyotrophic polymorphism has been reported. By using image processing, computer simulation and tilt experiments, we tried to learn about the influence of freezing-stress and defocus artifacts on the lipid polymorphism and fine structure of the bilayer profile. We show integrated membrane proteins do modulate the bilayer structure and the morphology of the vesicles.Phase transitions of DMPC vesicles were visualized after freezing under equilibrium conditions at different temperatures in a controlled-environment vitrification system. Below the main phase transition temperature of 24°C (Fig. 1), vesicles show a facetted appearance due to the quasicrystalline areas. A gradual increase in temperature leads to melting processes with different morphology in the bilayer profile. Far above the phase transition temperature the bilayer profile is still present. In the band-pass-filtered images (Fig. 2) no significant change in the width of the bilayer profile is visible.

scholarly journals Study of physical properties of a ferrimagnetic spinel Cu1.5Mn1.5O4: spin dynamics, magnetocaloric effect and critical behavior

RSC Advances ◽  
2021 ◽  
Vol 11 (41) ◽  
pp. 25664-25676
Author(s):  
Abir Hadded ◽  
Jalel Massoudi ◽  
Sirine Gharbi ◽  
Essebti Dhahri ◽  
A. Tozri ◽  
...  
Keyword(s):  
Phase Transition ◽  
Transition Temperature ◽  
Physical Properties ◽  
Magnetocaloric Effect ◽  
Phase Transition Temperature ◽  
Magnetic Phase Transition ◽  
Critical Behavior ◽  
Magnetic Phase ◽  
Spin Dynamics ◽  
Critical Behaviour

The present work reports a detailed study of the spin dynamics, magnetocaloric effect and critical behaviour near the magnetic phase transition temperature, of a ferrimagnetic spinel Cu1.5Mn1.5O4.

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