Computer simulation of a two-dimensional ideal gas: a simple molecular dynamics method for teaching purposes

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.

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

MRS Proceedings ◽

10.1557/proc-319-325 ◽

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).

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Computer simulation of the schistostatin-10 molecule using the molecular dynamics method in various force fields

2013 7th International Conference on Application of Information and Communication Technologies ◽

10.1109/icaict.2013.6722727 ◽

2013 ◽

Author(s):

Niftali M. Godjayev ◽

Baba M. Qasimov

Keyword(s):

Molecular Dynamics ◽

Computer Simulation ◽

Force Fields ◽

Molecular Dynamics Method ◽

Dynamics Method

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Computer Simulation of Bending Plastic Deformation and Creation of Dislocations in Copper Thin Films

MRS Proceedings ◽

10.1557/proc-367-119 ◽

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.

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