scholarly journals Molecular dynamics study of cascade damage at SiC/C interface

2014 ◽  
Vol 63 (15) ◽  
pp. 153402
Author(s):  
Wang Cheng-Long ◽  
Wang Qing-Yu ◽  
Zhang Yue ◽  
Li Zhong-Yu ◽  
Hong Bing ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cascade Damage

Molecular Dynamics Simulation of Fullerene Cluster Ion Impact

1997 ◽  
Vol 504 ◽  
Author(s):  
Takaaki Aoki ◽  
Toshio Seki ◽  
Masahiro Tanomura ◽  
Jiro Matsuo ◽  
Zinetulla Insepov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Carbon Cluster ◽  
Dynamics Simulation ◽  
Multiple Collision ◽  
Sapphire Substrates ◽  
Cluster Ion ◽  
Ion Impact ◽  
Dynamics Simulations ◽  
Cascade Damage

ABSTRACTIn order to interpret the projection range and to reveal the mechanism of damage formation by cluster ion impact, molecular dynamics simulations of a fullerene carbon cluster (C60) impacting on diamond (001) surfaces were performed. When the kinetic energy of C60 is as low as 200eV/atom, C60 implants into the substrate deeper than a monomer ion with the same energy per atom because of the clearing-way effect. The kinetic energy of the cluster disperses isotropically because of the multiple-collision effect, and then a large hemispherical damage region is formed. When the energy of the cluster is as high as 2keV/atom, the cluster dissociates in the substrate, and then cascade damage is formed like in a case of a monomer ion impact. The projection range of incident atoms becomes similar to that of the monomer with the same energy per atom. However, the number of displacements of C60 is larger than the summation of 60 monomer carbons. The displacement yield of fullerene is 4 to 7 times higher than that of monomer carbon. This result agrees with the measurement of the displacements made on sapphire substrates with C60 and C2 irradiation.

Molecular Dynamics Simulations to Evaluate the Effect of Applied Strain on Interstitial Cluster Formation and Orientation Under Collision Cascade Damage

2012 ◽  
Author(s):  
Satoshi Miyashiro ◽  
Satoshi Fujita ◽  
Mitsuhiro Itakura ◽  
Taira Okita
Keyword(s):  
Molecular Dynamics ◽  
Defect Formation ◽  
Cluster Formation ◽  
Md Simulations ◽  
Defect Cluster ◽  
Applied Strain ◽  
Collision Cascade ◽  
Defect Clusters ◽  
Dynamics Simulations ◽  
Cascade Damage

We conducted molecular dynamics (MD) simulations to analyze the strain influence on defect formation and orientation. Collision cascade damage was initiated under uniaxial applied strain with a PKA energy of 10 keV. The number of residual defects increased with applied strain because of the enhanced formation of larger defect cluster. We also applied uniaxial strain to the simulation cell which included an interstitial cluster and detected the change in its direction. The probability of a change in the defect cluster direction was significantly higher under strain. Results further showed that the probability of the change in direction is higher with smaller defect clusters, and that it is extremely low with clusters larger than a certain size.

Thermodynamical evaluation of cascade damage evolution by molecular dynamics calculation

1992 ◽  
Vol 191-194 ◽  
pp. 1123-1127 ◽  
Author(s):  
K. Morishita ◽  
N. Sekimura ◽  
T. Toyonaga ◽  
S. Ishino
Keyword(s):  
Molecular Dynamics ◽  
Damage Evolution ◽  
Dynamics Calculation ◽  
Cascade Damage

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.

Defect diffusion in hcp Zirconium: A kinetic Monte Carlo approach

2003 ◽  
Vol 792 ◽  
Author(s):  
C. Arévalo ◽  
M.J. Caturla ◽  
J.M. Perlado
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Average Cluster Size ◽  
Fixed Temperature ◽  
Molecular Dynamics Calculations ◽  
Dynamics Simulations ◽  
Average Cluster ◽  
Cascade Damage

ABSTRACTWe have studied diffusion of defects produced during irradiation in hcp zirconium through a kinetic Monte Carlo model. The input data for these simulations is based on molecular dynamics calculations and from experiments whenever available. The initial cascade damage produced by recoils of 25 keV energy from molecular dynamics simulations has been followed for times of hours at a fixed temperature of 600K. We have calculated the number of freely migrating defects, the recombination ratio between vacancies and interstitials, the defects surviving in the bulk as well as the average cluster size for these remaining defects.

A molecular dynamics study on the collisional and cooling phases of cascade damage

1994 ◽  
Vol 129 (1-2) ◽  
pp. 55-63
Author(s):  
K. Morishita ◽  
N. Sekimura ◽  
S. Ishino
Keyword(s):  
Molecular Dynamics ◽  
Cascade Damage
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