Record R00a
Fe (bcc): 4 simulations of a 100 keV Fe PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 00a-fpos-100.tar.bz2: f0ef39b43119a8538121841a118f153cb10536d9ef7e125d9efdb06f6b01c55c
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
- Fe
- Structure
- bcc
- Lattice lengths a, b, c (Å)
- 2.8553 2.8553 2.8553
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 26 (Fe)
- PKA energy (keV)
- 100
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 4
- Simulation time (ps)
- 40
- Initial temperature (K)
- 0
- Box lengths (Å)
- 542.507 542.507 542.507
- 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
- P2
- Code
- PARCAS
- Code version
- 4.0
Comments
- Comments
- This data set is provided as part of the IAEA Challenge: "Modelling Damage in a Fusion Reactor", April 2018 – June 2018. See https://challenge.iaea.org/ for more details.
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |