Record R02c
W (bcc): 20 simulations of a 3 keV W PKA at 2050 K, 30 ps. Contributed by Wahyu SETYAWAN.
SHA-256 of 02c-T2050K_3keV_data.tar.gz: 639b43edd45e7decab6387e00812bcdbc9ac5af3f0087d6bf4456ed9ac2d0924
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)
- 3.21531 3.21531 3.21531
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 3
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 20
- Simulation time (ps)
- 30
- Initial temperature (K)
- 2050
- Box lengths (Å)
- 96.4594 96.4594 96.4594
- 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 |