4_4/set.3
General
- Tube: (4,4) tube, 5 unit cells, one Stone-Wales defect (80 atoms)
- Temperature: 1500.0 K
- Time step: 1 hbar/eV
- Iterations: 200000
- Propagation time: 200000.000 hbar/eV (131.640 ps)
- Lattice constant: (12.369440, 20.615692) Ang
- Velocity: 0.062643 Ang/ps
Runs
Note that the wire doesn not always break at the defect!
- run.1:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.2:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.3:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.4:
Temperature,
Pot. energy,
Movie,
Double wire, then 6 atom wire (does not break).
- run.5:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.6:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.7:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.8:
Temperature,
Pot. energy,
Movie,
Tube breaks.
- run.9:
Temperature,
Pot. energy,
Movie,
Five atom wire (does not break).
- run.10:
Temperature,
Pot. energy,
Movie,
Long double wire (does not break).
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