scholarly journals COMPUTER SIMULATION OF CRACK GROWTH. MOLECULAR DYNAMICS METHOD

2021 ◽  
Vol 26 (4) ◽  
pp. 44-55
Author(s):  
O. N. Belova ◽  
L. V. Stepanova ◽  
D. V. Chapliy
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Crack Growth ◽  
Large Scale ◽  
Copper Plate ◽  
Mixing Parameter ◽  
Comparison Of The Results ◽  
Temperature Strain ◽  
Dynamics Method ◽  
Comprehensive Study

The aim of the study is to determine the stress intensity factors using molecular dynamics (MD) method. In the course of the study, a computer simulation of the propagation of a central crack in a copper plate was carried out. The simulation was performed in the LAMMPS (Large-scale Atomic / Molecular Massively Parallel Simulator) software package. A comprehensive study of the influence of geometric characteristics (model dimensions, crack length), temperature, strain rate and loading mixing parameter on the plate strength, crack growth and direction was carried out. The article proposes a method for determining the coefficients of the asymptotic expansion of M. Williams stress fields. The analysis of the influence of the choice of points on the calculation of the coefficients and the comparison of the results obtained with the analytical solution are carried out.

Cooling rate dependence of solidification for liquid aluminium: a large-scale molecular dynamics simulation study

2016 ◽  
Vol 18 (26) ◽  
pp. 17461-17469 ◽  
Author(s):  
Z. Y. Hou ◽  
K. J. Dong ◽  
Z. A. Tian ◽  
R. S. Liu ◽  
Z. Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Cooling Rate ◽  
Simulation Study ◽  
Large Scale ◽  
Solidification Process ◽  
Molecular Dynamics Method ◽  
Dynamics Simulation ◽  
Liquid Aluminium ◽  
Dynamics Method

The effect of the cooling rate on the solidification process of liquid aluminium is studied using a large-scale molecular dynamics method.

Effective Atomic Displacements in α-Zirconium under Neutron Irradiation

2014 ◽  
Vol 1042 ◽  
pp. 52-57 ◽  
Author(s):  
Viacheslav Svetukhin ◽  
Mikhail Tikhonchev
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Neutron Irradiation ◽  
Cross Sections ◽  
Initial Temperature ◽  
Molecular Dynamics Method ◽  
Neutron Spectra ◽  
Atomic Displacements ◽  
Neutron Cross Sections ◽  
Dynamics Method

A computer simulation of atomic displacements cascades in α-zirconium is performed by molecular dynamics method. The dependence of the fraction of surviving defects on the PKA energy (in the range from 0.1 to 20 keV) is revealed for the initial temperature of the material of 0 and 600 K. Group neutron cross sections of the effective displacement under neutron irradiation are prepared. The effective dpa rates for zirconium in neutron spectra of different reactors are evaluated. These values are about four times lower than the corresponding values of conventional dpa rates for neutron energies from 0.5 MeV and higher.

VIBRATION ANALYSIS OF A GRAPHENE NANORIBBON UNDER HARMONIC LORENTZ FORCE USING A HYBRID MODAL-MOLECULAR DYNAMICS METHOD

2014 ◽  
Vol 14 (02) ◽  
pp. 1350057 ◽  
Author(s):  
R. D. FIROUZ-ABADI ◽  
H. MOHAMMADKHANI ◽  
H. AMINI
Keyword(s):  
Molecular Dynamics ◽  
Vibration Analysis ◽  
Large Scale ◽  
Nonlinear Vibrations ◽  
Graphene Nanoribbon ◽  
Molecular Dynamics Method ◽  
Dynamic Simulations ◽  
Resonance Frequencies ◽  
Dynamics Method ◽  
Good Agreement

An efficient hybrid modal-molecular dynamics method is developed for the vibration analysis of large scale nanostructures. Using the reduced order method, presented in this paper, linear and nonlinear vibrations of a suspended graphene nanoribbon (GNR) carrying an electric current in a harmonic magnetic field are investigated. The resonance frequencies as well as the nonlinear vibration response obtained by the present technique and direct molecular dynamic simulations are in very good agreement. Also, the obtained results illustrate the hardening behavior of nonlinear vibrations which is diminished by stretching the GNR.

Computer Simulation of Tensile Deformation of Titanium Small Single Crystals with Stacking Faults

1993 ◽  
Vol 319 ◽  
Author(s):  
M. Aoshima ◽  
T. Kusube ◽  
J. Ida ◽  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Single Crystals ◽  
Yield Stress ◽  
Tensile Deformation ◽  
Tensile Axis ◽  
Stacking Faults ◽  
Stacking Fault ◽  
Molecular Dynamics Method ◽  
Dynamics Method

AbstractSmall single crystals of titanium with and without stacking faults have been pulled by use of the molecular dynamics method. The tensile axis was [0001] and the stacking fault was introduced on (0001) pianes. The yield stress was higher in the crystal with stacking faults. The deformation was complicated in the crystal with stacking fault. Dislocations were created near the tip of a crack and moved on (1122).

Computer Simulation of Two Component Dense Plasma by Molecular Dynamics Method

2014 ◽  
Vol 15 (4) ◽  
pp. 1159-1166
Author(s):  
Zh. A. Moldabekov ◽  
T. S. Ramazanov
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Dynamic Simulation ◽  
Dense Plasma ◽  
Quantum Mechanical ◽  
Velocity Autocorrelation ◽  
Interparticle Potential ◽  
Two Component ◽  
Dynamics Method ◽  
Velocity Autocorrelation Functions

AbstractIn the present work two component dense semiclassical plasma of protons and electrons is considered. Microscopic and electrodynamic properties of the plasma by molecular dynamic simulation are investigated. For these purposes semiclassical interparticle potential which takes into account quantum mechanical diffraction and symmetry effects is used. The considered range of density of plasma is n = 1022cm−3 to n = 1024cm−3. Fluctuations and dynamic dielectric functions were calculated using velocity autocorrelation functions.

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