Defect production in high energy cascades: the roles of molecular dynamics and binary collision simulations

1994 ◽  
Vol 129 (1-2) ◽  
pp. 113-116 ◽  
Author(s):  
H. L. Heinisch
Keyword(s):  
Molecular Dynamics ◽  
High Energy ◽  
Binary Collision ◽  
Defect Production ◽  
Energy Cascades

scholarly journals Thermal behavior of radiation damage cascades via the binary collision approximation: Comparison with molecular dynamics results

1990 ◽  
Vol 5 (11) ◽  
pp. 2652-2657 ◽  
Author(s):  
M. Caro ◽  
A. Ardelea ◽  
A. Caro
Keyword(s):  
Molecular Dynamics ◽  
Heat Equation ◽  
Energy Deposition ◽  
High Energy ◽  
Binary Collision ◽  
Collision Model ◽  
Energy Cascades ◽  
Simplified Procedure ◽  
Molecular Dynamics Results ◽  
Collision Approximation

Based on the profile of the energy deposition obtained using the binary collision model, we follow the diffusion of energy by solving a simplified version of the heat equation. An estimation of the molten zone compares very well with the molecular dynamics prediction for the same event. We discuss the reasons for this agreement and the relevance of such simplified procedure in terms of present-day computer limitations to simulate high energy cascades using molecular dynamics.

Molecular Dynamics Simulations of High Energy Cascades in Iron

1994 ◽  
Vol 373 ◽  
Author(s):  
Roger E. Stoller
Keyword(s):  
Molecular Dynamics ◽  
Three Dimensional ◽  
High Energy ◽  
Dynamics Simulation ◽  
Method Of Molecular Dynamics ◽  
Energy Cascades ◽  
Iron Based ◽  
The Many ◽  
Property Changes ◽  
Dynamics Simulations

AbstractA series of high-energy, up to 20 keV, displacement cascades in iron have been investigated for times up to 200 ps at 100 K using the method of molecular dynamics simulation. Thesimulations were carried out using the MOLDY code and a modified version of the many-bodyinteratomic potential developed by Finnis and Sinclair. The paper focuses on those results obtained at the highest energies, 10 and 20 keV. The results indicate that the fraction of the Frenkel pairs surviving in-cascade recombination remains fairly high in iron and that the fraction of the surviving point defects that cluster is lower than in materials such as copper. In particular, vacancy clustering appears to be inhibited in iron. Some of the interstitial clusters were observed to exhibit an unexpectedly complex, three-dimensional morphology. The observations are discussed in terms of their relevance to microstructural evolution and mechanical property changes in irradiated iron-based alloys.

scholarly journals Molecular Dynamics Simulation of Cascade Damage in Gold

1996 ◽  
Vol 439 ◽  
Author(s):  
E. Alonso ◽  
M. J. Caturla ◽  
M. Tang ◽  
H. Huang ◽  
T. Diaz de ia Rubia
Keyword(s):  
Molecular Dynamics ◽  
High Pressures ◽  
High Energy ◽  
Dynamics Simulation ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Energy Cascades ◽  
Modified Embedded Atom Method ◽  
Embedded Atom Method Potential ◽  
Cascade Damage

AbstractHigh-energy cascades have been simulated in gold using molecular dynamics with a modified embedded atom method potential. The results show that both vacancy and interstitial clusters form with high probability as a result of intracascade processes. The formation of clusters has been interpreted in terms of the high pressures generated in the core of the cascade during the early stages. We provide evidence that correlation between interstitial and vacancy clustering exists.

scholarly journals A Molecular Dynamics Simulation Study of Defect Production in Vanadium

1995 ◽  
Vol 396 ◽  
Author(s):  
K. Morishita ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Interatomic Potential ◽  
Cluster Formation ◽  
High Energy ◽  
Dynamics Simulation ◽  
Minimum Threshold ◽  
Defect Production ◽  
Dynamics Simulations ◽  
Threshold Energies ◽  
Experimental Melting

AbstractWe performed molecular dynamics simulations to investigate the process of defect production in pure vanadium. The interaction of atoms was described by the EAM interatomic potential modified at short range to merge smoothly with the universal potential for description of the high energy recoils in cascades. The melting point of this EAM model of vanadium was found to be consistent with the experimental melting temperature. The threshold energies of displacement events in the model system are also consistent with experimental minimum threshold in vanadium, and its average was found to be 44 eV. We evaluated the efficiencies of defect production in the displacement events initiated by recoils with kinetic energy up to 5 keV, and found that the probability of cluster formation is smaller than that of simulated events in fee metals reported in the literature.

Simulating high energy cascades in metals

1994 ◽  
Vol null (1) ◽  
pp. 453-460
Author(s):  
H. L. Heinisch
Keyword(s):  
High Energy ◽  
Energy Cascades
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