Record R058
Fe (bcc): 1 simulation of a 3 keV Fe PKA at 300 K, 30 ps. Contributed by Fredric GRANBERG.
SHA-256 of 058-M07B-300K-3keV-M.tar.gz: 9ea5782d4c4822b98b9584fa950eeb2ad36039008a4b10b007bd681d6c174abc
Attribution
- Contributor
- Fredric GRANBERG
- Affiliation
- Department of Physics, University of Helsinki
- Country
- Finland
- fredric.granberg@helsinki.fi
- Publication DOI
- 10.1088/1361-648X/ab0682
- Acknowledgements
- 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 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. AES acknowledges support from the Academy of Finland through project No. 311472. Grants of computer capacity from CSC—IT Center for Science, Finland are gratefully acknowledged.
Material
- Formula
- Fe
- Structure
- bcc
- Lattice lengths a, b, c (Å)
- 2.8613 2.8613 2.8613
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 26 (Fe)
- PKA energy (keV)
- 3
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 1
- Simulation time (ps)
- 30
- Initial temperature (K)
- 300
- Box lengths (Å)
- 171.680842 180.26322 188.847926
- 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, 300 K
- Potential
- P6
- Code
- PARCAS
- Code version
- 5.05
Comments
- Comments
- Medium damage
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom index | Atom index |