Record R0a5
Fe (bcc): 1 simulation of a 200 keV Fe PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 0a5-fe-200.tar.gz: 563e27d71e7606e44ae26b5d84d0d1392de90b1006edc455ec32c61955c03b30
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)
- 200
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 1
- Simulation time (ps)
- 40
- Initial temperature (K)
- 0
- Box lengths (Å)
- 656.719 656.719 656.719
- 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
- 5.02b
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |