Record R05f
Fe (bcc): 1 simulation of a 10 keV Fe PKA at 300 K, 30 ps. Contributed by Fredric GRANBERG.
SHA-256 of 05f-A04-300K-10keV-H.tar.gz: 3bc8b4d8e51c46258ef3697f5c75c7adf1f968a00014d578c3b65ca4ffb177e0
Attribution
- Contributor
- Fredric GRANBERG
- Affiliation
- Department of Physics, University of Helsinki
- Country
- Finland
- fredric.granberg@helsinki.fi
- Publication DOI
- 10.1140/epjb/e2019-100240-3
- Acknowledgements
- Acknowledgement: This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014 - 2018 and 2019 - 2020 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Computer time granted by the IT Center for Science - CSC - Finland and the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533) are gratefully acknowledged.
Material
- Formula
- Fe
- Structure
- bcc
- Lattice lengths a, b, c (Å)
- 2.8601 2.8601 2.8601
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 26 (Fe)
- PKA energy (keV)
- 10
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 1
- Simulation time (ps)
- 30
- Initial temperature (K)
- 300
- Box lengths (Å)
- 171.608384 180.188158 188.769148
- Box orientation
- 100 010 001
- Electronic stopping
- yes
- Electronic stopping comment
- for all atoms with K.E. > 1 eV
- Thermostat
- yes
- Thermostat comment
- border cooling, 300K
- Potential
- P4
- Code
- PARCAS
- Code version
- 5.05
Comments
- Comments
- High damage
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |