Record R00d
W (bcc): 20 simulations of a 20 keV W PKA at 300 K, 30 ps. Contributed by Wahyu SETYAWAN.
SHA-256 of 00d-T300K_20keV_data.tar.gz: 28eaeb354e68c64d1a0874cfb00d194b5dd3208510c53702bd850bcbddc1f385
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)
- 3.16747 3.16747 3.16747
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 20
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 20
- Simulation time (ps)
- 30
- Initial temperature (K)
- 300
- Box lengths (Å)
- 202.718 202.718 202.718
- 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 66577 2 66578 3 66579 4 66641 5 66642 6 66643 7 66705 8 66706 9 66707 10 66769 11 66770 12 66771 13 66833 14 66834 15 66835 16 66897 17 66898 18 66899 19 70673 20 70674
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |