Record R0ad
W (bcc): 6 simulations of a 100 keV W PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 0ad-w-100.tar.gz: b972d3427ecc4a756174ff2d16ab6090d9dfdce47f030f99911b212685c2a5c2
Attribution
- Contributor
- Andrea SAND
- Affiliation
- Department of Physics, University of Helsinki
- Country
- Finland
- andrea.sand@helsinki.fi
- Publication DOI
- 10.1038/s41467-018-03415-5
- Acknowledgements
- This work, supported by the European Communities under the contract of Association between EURATOM/Tekes, was carried out within the framework of the European Fusion Development Agreement. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Grants for computer time from the Centre for Scientific Computing in Espoo, Finland, are gratefully acknowledged.
Material
- Formula
- W
- Structure
- bcc
- Lattice lengths a, b, c (Å)
- 3.1652 3.1652 3.1652
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 100
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 6
- Simulation time (ps)
- 40
- Initial temperature (K)
- 0
- Box lengths (Å)
- 379.824 379.824 379.824
- Box orientation
- 100 010 001
- Electronic stopping
- yes
- Electronic stopping comment
- for all atoms with K.E. > 10 eV; see publication
- Thermostat
- yes
- Thermostat comment
- on borders, 0 Kelvin; see publication
- Potential
- P1
- Code
- PARCAS
- Code version
- 5.02b
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |