Record R00b
W (bcc): 20 simulations of a 10 keV W PKA at 300 K, 30 ps. Contributed by Wahyu SETYAWAN.
SHA-256 of 00b-T300K_10keV_data.tar.gz: 50814c52774a02e1ca3de45857d80f5694624850573bb9fc97d407e7db3dd8d0
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)
- 3.16738 3.16738 3.16738
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 10
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 20
- Simulation time (ps)
- 30
- Initial temperature (K)
- 300
- Box lengths (Å)
- 158.369 158.369 158.369
- Box orientation
- 100 010 001
- Electronic stopping
- no
- Thermostat
- no
- 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 33164 2 33165 3 33166 4 33214 5 33215 6 33216 7 33264 8 33265 9 33266 10 33314 11 33315 12 33316 13 35664 14 35665 15 35666 16 35714 17 35715 18 35716 19 35764 20 35765
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |