scholarly journals SOME IMPLICATIONS OF THE COMPUTER SIMULATION OF DISPLACEMENT CASCADES IN RADIATION DAMAGE MODELING.

1971 ◽  
Author(s):  
D. Doran
Keyword(s):  
Computer Simulation ◽  
Radiation Damage ◽  
Damage Modeling ◽  
Displacement Cascades

Computer Simulation of Defect Production and Behaviour in Displacement Cascades in Metals

1998 ◽  
Vol 540 ◽  
Author(s):  
D.J. Bacon ◽  
F. Gao ◽  
A.V. Barashev ◽  
Yu.N. Osetsky
Keyword(s):  
Computer Simulation ◽  
Radiation Damage ◽  
Defect Formation ◽  
Irradiation Temperature ◽  
Cascade Process ◽  
Successful Development ◽  
Defect Production ◽  
Displacement Cascades ◽  
Frenkel Defects ◽  
Atom Energy

AbstractRecent research using molecular dynamics to simulate radiation damage due to displacement cascades in metals is reviewed. It includes results dealing with the effect on defect formation of primary knock-on atom energy and irradiation temperature. Clear dependencies and trends have emerged in these areas. In terms of the development of models to describe the evolution of radiation damage microstructure, the important parameters are not only the total number of Frenkel defects but also the distribution of their population in clusters and the form and mobility of these clusters. Results on these aspects are reviewed and it is shown that computer simulation is providing detailed information that paves the way for successful development of models of the evolution of damage beyond the stage of the cascade process.

Computer Simulation of Defect Production and Behaviour in Displacement Cascades in Metals

1998 ◽  
Vol 538 ◽  
Author(s):  
D.J. Bacon ◽  
F. Gao ◽  
A.V. Barashev ◽  
Yu.N. Osetsky
Keyword(s):  
Computer Simulation ◽  
Radiation Damage ◽  
Defect Formation ◽  
Irradiation Temperature ◽  
Cascade Process ◽  
Successful Development ◽  
Defect Production ◽  
Displacement Cascades ◽  
Frenkel Defects ◽  
Atom Energy

AbstractRecent research using molecular dynamics to simulate radiation damage due to displacement cascades in metals is reviewed. It includes results dealing with the effect on defect formation of primary knock-on atom energy and irradiation temperature. Clear dependencies and trends have emerged in these areas. In terms of the development of models to describe the evolution of radiation damage microstructure, the important parameters are not only the total number of Frenkel defects but also the distribution of their population in clusters and the form and mobility of these clusters. Results on these aspects are reviewed and it is shown that computer simulation is providing detailed information that paves the way for successful development of models of the evolution of damage beyond the stage of the cascade process.

Displacement cascade evolution in tungsten with pre-existing helium and hydrogen clusters: a molecular dynamics study

2020 ◽  
Vol 111 (8) ◽  
pp. 698-705
Author(s):  
Mohammad Abu-Shams ◽  
Jeffery Moran ◽  
Ishraq Shabib
Keyword(s):  
Molecular Dynamics ◽  
Point Defect ◽  
Radiation Damage ◽  
Point Defects ◽  
High Energy ◽  
Dynamics Simulation ◽  
Power Relationship ◽  
Hydrogen Clusters ◽  
Displacement Cascades ◽  
Hydrogen Defects

Abstract The effects of radiation damage on bcc tungsten with preexisting helium and hydrogen clusters have been investigated in a high-energy environment via a comprehensive molecular dynamics simulation study. This research determines the interactions of displacement cascades with helium and hydrogen clusters integrated into a tungsten crystal generating point defect statistics. Helium or hydrogen clusters of atoms~0.1% of the total number of atoms have been randomly distributed within the simulation model and primary knock-on-atom (PKA) energies of 2.5, 5, 7.5 and 10 keV have been used to generate displacement cascades. The simulations quantify the extent of radiation damage during a simulated irradiation cycle using the Wigner-Seitz point defect identification technique. The generated point defects in crystals with and without pre-existing helium/hydrogen defects exhibit a power relationship with applied PKA energy. The point defects are classified by their atom type, defect type, and distribution within the irradiated model. The presence of pre-existing helium and hydrogen clusters significantly increases the defects (5 - 15 times versus pure tungsten models). The vacancy composition is primarily tungsten (e. g., ~70% at 2.5 keV) in models with pre-existing helium, but the interstitials are primarily He (e. g., ~89% at 10 keV). On the other hand, models with pre-existing hydrogen have a vacancy composition that is primarily tungsten (more than 90% irrespective of PKA energy), and the interstitial composition is more balanced between tungsten (average 46%) and hydrogen (average 54%) interstitials across the PKA range. The distribution of the atoms reveals that the tungsten point defects prefer to reside close to the position of cascade initiation, but helium or hydrogen defects reside close to the positions where clusters are built.

Dependence of radiation damage accumulation in iron on underlying models of displacement cascades and subsequent defect migration

2006 ◽  
Vol 355 (1-3) ◽  
pp. 89-103 ◽  
Author(s):  
A. Souidi ◽  
C.S. Becquart ◽  
C. Domain ◽  
D. Terentyev ◽  
L. Malerba ◽  
...  
Keyword(s):  
Radiation Damage ◽  
Damage Accumulation ◽  
Displacement Cascades ◽  
Defect Migration

Computer simulation of radiation damage in amorphous metals

1979 ◽  
Vol 85-86 ◽  
pp. 603-606 ◽  
Author(s):  
R. Yamamoto ◽  
H. Shibuta ◽  
M. Doyama
Keyword(s):  
Computer Simulation ◽  
Radiation Damage ◽  
Amorphous Metals

scholarly journals Visualization of the Vacancy-Wind Effect Occurring in Chemical Diffusion and Ionic Conductivity in Solids

2008 ◽  
Vol 273-276 ◽  
pp. 431-444 ◽  
Author(s):  
Irina V. Belova ◽  
Graeme E. Murch
Keyword(s):  
Computer Simulation ◽  
Ionic Conductivity ◽  
Radiation Damage ◽  
Chemical Diffusion ◽  
Wind Effect ◽  
Net Flux ◽  
First Time ◽  
Net Fluxes

Net fluxes of vacancies commonly occur during chemical interdiffusion in alloys, ionic conductivity and the annealing out of radiation damage. When atoms with different jump rates diffuse in a net flux of vacancies the phenomenon of the vacancy-wind effect will occur. This effect, first discovered by the late Dr John Manning, is a subtle phenomenon arising from a disturbed distribution of vacancies with respect to a given moving atom or species of atom. In this paper, the vacancy-wind effect is discussed and its visualization, performed for the first time by computer simulation, is demonstrated.

Computer Simulation of Displacement Cascades in α-Zirconium

1996 ◽  
Vol 439 ◽  
Author(s):  
F. Gao ◽  
S. J. Wooding ◽  
D. J. Bacon ◽  
A. F. Calder ◽  
L. M. Howe
Keyword(s):  
Computer Simulation ◽  
Production Efficiency ◽  
Md Simulations ◽  
Vacancy Cluster ◽  
Prism Plane ◽  
Defect Production ◽  
Displacement Cascades ◽  
Bcc Metals

AbstractThe damage produced in α-zirconium at 100 K by displacement cascades with energy up to 20 keV has been investigated by MD simulations. In agreement with modelling of fcc and bcc metals, the defect production efficiency in zirconium is well below the NRT estimate. The number and size of clusters, both vacancy and interstitial, are increased by increasing PKA energy, and clusters containing up to 25 interstitials and 30 vacancies were formed by 20 keV cascades. Most interstitial clusters have dislocation character with perfect Burgers vectors of the form 1/3<1120>, but a few metastable clusters are formed and are persistent over the timescale of MD simulations. Collapse of the 30-vacancy cluster to a faulted loop on the prism plane was found to occur over a period of more than 100 ps

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