scholarly journals Comparison of binary collision approximation and molecular dynamics for displacement cascades in GaAs.

2011 ◽  
Author(s):  
Stephen Martin Foiles
Keyword(s):  
Molecular Dynamics ◽  
Binary Collision ◽  
Binary Collision Approximation ◽  
Displacement Cascades ◽  
Collision Approximation

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.

Displacement cascade decomposition within the Binary Collision Approximation

2011 ◽  
Vol 1298 ◽  
Author(s):  
Laurence Luneville ◽  
David Simeone ◽  
Gianguido Baldinozzi ◽  
Dominique Gosset
Keyword(s):  
Threshold Energy ◽  
Practical Interest ◽  
Md Simulations ◽  
Binary Collision ◽  
Homogeneous Distribution ◽  
Binary Collision Approximation ◽  
Displacement Cascades ◽  
Displacement Cascade ◽  
Nuclear Plants ◽  
Collision Approximation

ABSTRACTThe mechanism of damage production in solids during irradiation is of great practical interest in nuclear technology. The need to increase the life time of current nuclear plants as well as extreme conditions (high temperature and high neutron flux) in new generations of nuclear plants leads to have a deep insight into radiation damage in solids. In fact, the slowing down of particles in solids leads to a non homogeneous distribution of defects in solids, giving rise to complex microstructures with unusual properties. Numerous experiments, Molecular Dynamics (MD) and Monte Carlo (MC) simulations have clearly shown that highly damaged areas called displacement cascades are produced by neutron or impinging ions in solids. It is now clearly established that the number and the distribution of these subcascades dictate the long term evolution of the microstructure under irradiation. In this work, we present a new model to calculate the mean number of displacement cascades produced in a mono-atomic solid by an incident particle within the Binary Collision Approximation framework (BCA) taking into account all information extracted from MD simulations. To reach such a goal, the notion of subcascade threshold energy is introduced and discussed on some examples. Within this formalism, we exhibit a new way to estimate the number of defects created in a displacement cascade integrating results of MD simulations of cascades.

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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