Record R01b
W (bcc): 20 simulations of a 1.500 keV W PKA at 1025 K, 30 ps. Contributed by Wahyu SETYAWAN.
SHA-256 of 01b-T1025K_1.5keV_data.tar.gz: 238255739183fef4401bbc8fdd21d9dc1577d320a039222d9882e6ed5c6e86a3
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)
- 3.18358 3.18358 3.18358
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 1.5
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 20
- Simulation time (ps)
- 30
- Initial temperature (K)
- 1025
- Box lengths (Å)
- 95.5074 95.5074 95.5074
- 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 7449 2 7479 3 7509 4 8349 5 8379 6 8409 7 9249 8 9279 9 9309 10 10149 11 10179 12 10209 13 11049 14 11079 15 11109 16 11949 17 11979 18 12009 19 12849 20 12879
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |