Record R01f
W (bcc): 20 simulations of a 7.500 keV W PKA at 1025 K, 30 ps. Contributed by Wahyu SETYAWAN.
SHA-256 of 01f-T1025K_7.5keV_data.tar.gz: b9529ed43b9ab7708439584272eb0e006bf9a76c3449811048f25f71b527601a
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)
- 3.183575 3.183575 3.183575
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 7.5
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 20
- Simulation time (ps)
- 30
- Initial temperature (K)
- 1025
- Box lengths (Å)
- 127.343 127.343 127.343
- 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
- run PKA_id 1 18052 2 18053 3 18092 4 18093 5 18132 6 18133 7 19652 8 19653 9 19692 10 19693 11 19732 12 19733 13 21252 14 21253 15 21292 16 21293 17 21332 18 21333 19 22852 20 22853
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |