Basic mechanisms of atomic displacement production in cubic silicon carbide: A molecular dynamics study

2002 ◽  
Vol 65 (4) ◽  
Author(s):  
L. Malerba ◽  
J. M. Perlado
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Atomic Displacement ◽  
Cubic Silicon Carbide

A determination of the atomic displacement energy in cubic silicon carbide

1980 ◽  
Vol 41 (2) ◽  
pp. 201-207 ◽  
Author(s):  
I. A. Hønstvet ◽  
R. E. Smallman ◽  
P. M. Marquis
Keyword(s):  
Silicon Carbide ◽  
Atomic Displacement ◽  
Displacement Energy ◽  
Cubic Silicon Carbide

Ab Initio Investigations of Threshold Displacement Energies and Stability of Associated Defects in Cubic Silicon Carbide

2005 ◽  
Vol 108-109 ◽  
pp. 671-676
Author(s):  
Guillaume Lucas ◽  
Laurent Pizzagalli
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
First Principles ◽  
Transition State Theory ◽  
State Theory ◽  
The Stability ◽  
Dynamics Simulations ◽  
Cubic Silicon Carbide ◽  
Threshold Displacement ◽  
Good Agreement

Using first principles molecular dynamics simulations, we have recently determined the threshold displacement energies and the associated created defects in cubic silicon carbide. Contrary to previous studies using classical molecular dynamics, we found values close to the experimental consensus, and also created defects in good agreement with recent works on interstitials stability in silicon carbide. We have also investigated the stability of several Frenkel pairs, using transition state theory and constrained path calculations.

First-Principles Simulations of Frenkel Pair Formation and Annealing in Irradiated ß-SiC

2007 ◽  
Vol 131-133 ◽  
pp. 247-252
Author(s):  
Laurent Pizzagalli ◽  
Guillaume Lucas
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
First Principles ◽  
Pair Formation ◽  
Atomic Scale ◽  
Elastic Band ◽  
Treatment Threshold ◽  
The Stability ◽  
Cubic Silicon Carbide ◽  
Threshold Displacement

Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic silicon carbide at the atomic scale, and in particular the formation of Frenkel pairs, and the crystal recovery after thermal treatment. Threshold displacement energies have been determined for C and Si sublattice, and the stability and structure of the formed Frenkel pairs are described. The activation energies for annealing these defects have then been computed and compared with experiments.

Brittle dynamic fracture of crystalline cubic silicon carbide (3C-SiC) via molecular dynamics simulation

2005 ◽  
Vol 98 (10) ◽  
pp. 103524 ◽  
Author(s):  
Hideaki Kikuchi ◽  
Rajiv K. Kalia ◽  
Aiichiro Nakano ◽  
Priya Vashishta ◽  
Paulo S. Branicio ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Silicon Carbide ◽  
Molecular Dynamics Simulation ◽  
Dynamic Fracture ◽  
Dynamics Simulation ◽  
Cubic Silicon Carbide
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