Record R037
W (bcc): 20 simulations of a 100 keV W PKA at 2050 K, 30 ps. Contributed by Wahyu SETYAWAN.
SHA-256 of 037-T2050K_100keV_data.tar.gz: 9a6aaf3db5a064993b72d2746b66a110486f0fcd3f9500485dc3635d8c04442f
Attribution
- Contributor
- Wahyu SETYAWAN
- Affiliation
- Pacific Northwest National Laboratory (PNNL)
- Country
- United States
- wahyu.setyawan@pnnl.gov
- Publication DOI
- 10.1016/j.jnucmat.2014.12.056
- Acknowledgements
- This research has been partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences (#DE-AC06-76RL0-1830), and partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions, under Award No. DE-SC0008875. Computations were performed on Olympus cluster at Pacific Northwest National Laboratory (Fusion account).
Material
- Formula
- W
- Structure
- bcc
- Lattice lengths a, b, c (Å)
- 3.21555 3.21555 3.21555
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 100
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 20
- Simulation time (ps)
- 30
- Initial temperature (K)
- 2050
- Box lengths (Å)
- 385.866 385.866 385.866
- Box orientation
- 100 010 001
- Electronic stopping
- no
- Thermostat
- yes
- Thermostat comment
- Initial thermalization: NPT 30 ps Cascade: NVE for the first 10 ps, followed by NVT (whole system); see publication
- Potential
- P3
- Code
- LAMMPS
- Code version
- 5Mar12
- Input files
- therm.in cascade.in
Comments
- Comments
- <PKA id list> run PKA_id 1 739343 2 739344 3 739345 4 739346 5 739463 6 739464 7 739465 8 739466 9 739583 10 739584 11 739585 12 739586 13 739703 14 739704 15 739705 16 739706 17 739823 18 739824 19 739825 20 739826
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |