scholarly journals Computer simulation of deformation and fracture of small crystals by molecular dynamics method

1995 ◽  
Vol 18 (4) ◽  
pp. 311-323
Author(s):  
Masao Doyama
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Molecular Dynamics Method ◽  
Deformation And Fracture ◽  
Small Crystals ◽  
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.

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 Bending Plastic Deformation and Creation of Dislocations in Copper Thin Films

1994 ◽  
Vol 367 ◽  
Author(s):  
H. Tsukahara ◽  
Y. Niwa ◽  
T. Takayama ◽  
Masao Doyama
Keyword(s):  
Thin Films ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Plastic Deformation ◽  
Single Crystal ◽  
Slip Plane ◽  
Molecular Dynamics Method ◽  
Copper Single Crystal ◽  
Small Single Crystal ◽  
Dynamics Method

AbstractA small single crystal of copper with a notch has been bent by use of the molecular dynamics method. The bend axis was [110]. Dislocations were created near the tip of the notch and moved on (111) slip plane. Pulling a copper single crystal, half dislocations were created in such a way that the bending was compensated.

Computer Simulation of Si and C Atoms on SiC Surfaces

1994 ◽  
Vol 339 ◽  
Author(s):  
C C Matthai ◽  
G J Moran ◽  
I Morrison
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Potential Energy ◽  
Energy Function ◽  
Minimum Energy ◽  
Potential Energy Function ◽  
Molecular Dynamics Method ◽  
Empirical Potential ◽  
Dynamics Method

ABSTRACTThe molecular dynamics method employing an empirical potential energy function to describe the Si-C interaction has been used to determine the minimum energy sites for Si and C adatoms on C-terminated SiC (001) substrates. It is found that whereas a single C adatom lies on the carbon dimer bond, this site only becomes energetically favourable for silicon adatoms when they interact to form a dimer pair.

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