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 Collision-Induced Light Scattering in Liquids and the Binary Collision Model

1973 ◽  
Vol 51 (19) ◽  
pp. 2025-2031 ◽  
Author(s):  
J. H. K. Ho ◽  
G. C. Tabisz
Keyword(s):  
Molecular Dynamics ◽  
Light Scattering ◽  
Theoretical Estimate ◽  
Binary Collision ◽  
Reliable Information ◽  
Molecular Liquids ◽  
Collision Model ◽  
Scattering Spectrum ◽  
Light Scattering Spectrum ◽  
Depolarized Light Scattering

The collision-induced Rayleigh wing in the depolarized light scattering spectrum of five molecular liquids has been studied in order to try to assess the validity of the isolated binary collision model. The intensity profiles have been analyzed in terms of the expressions derived by Bucaro and Litovitz, [Formula: see text], and by Shin, [Formula: see text]. It is concluded that before a positive distinction can be made between models or before reliable information on molecular dynamics may be extracted from the spectrum, a good theoretical estimate of the form of the induced polarizability Δα for close collisions is required.

The primary damage in Fe revisited by Molecular Dynamics and its binary collision approximation

2000 ◽  
Vol 650 ◽  
Author(s):  
C.S. Becquart ◽  
M. Hou ◽  
A. Souidi
Keyword(s):  
Molecular Dynamics ◽  
Point Defect ◽  
Binary Collision ◽  
Atomic Collision ◽  
Binary Collision Approximation ◽  
Defect Clusters ◽  
Order Of Magnitude ◽  
Primary Damage ◽  
The Mean ◽  
Collision Approximation

ABSTRACTMolecular Dynamics (MD) is a very powerful tool for studying displacement cascades initiated by the neutrons when they interact with matter and thus evaluate the primary damage. The mean number of point defects created can be obtained with a fair standard error with a reasonable number of cascade simulations (10 to 20 [1]), however other cascades characteristics (spatial distribution, size and amount of defect clusters …) display a huge variability. Therefore, they may need to be studied using faster methods such as the Binary Collision Approximation (BCA) which is several order of magnitude less time consuming. We have investigated the point defect distributions subsequent to atomic collision cascades by both MD (using EAM potentials for Fe) and its BCA. MD and its BCA lead to comparable point defect predictions. The significant similarities and differences are discussed.

scholarly journals How to Combine Binary Collision Approximation and Multi-Body Potential for Molecular Dynamics

2011 ◽  
Vol 2 (0) ◽  
pp. 44-50 ◽  
Author(s):  
Seiki SAITO ◽  
Arimichi TAKAYAMA ◽  
Atsushi M. ITO ◽  
Takahiro KENMOTSU ◽  
Hiroaki NAKAMURA
Keyword(s):  
Molecular Dynamics ◽  
Binary Collision ◽  
Binary Collision Approximation ◽  
Body Potential ◽  
Multi Body ◽  
Collision Approximation
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