Record R06d
Fe (bcc): 11 simulations of a 80 keV Fe PKA at 100 K, 56.425 ps. Contributed by Christophe DOMAIN.
SHA-256 of 06d-fe_AM04_100k_bx120_80kev_test1_rnd_80kev100k.tar.gz: de2b0ecaa00209e9f38ae4ca81ec032f76bcbed45c3b9a10c6345634b4b78d5e
Attribution
- Contributor
- Christophe DOMAIN
- Affiliation
- EDF R&D Lab Les Renardières
- Country
- France
- christophe.domain@edf.fr
- Publication DOI
- 10.1088/1361-648X/aadb4e
- 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 and 2019-2020 under grant agreement No 633053. This work is part of the European project SOTERIA (661913). The views and opinions expressed herein do not necessarily reflect those of the European Commission.
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)
- 80
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 11
- Simulation time (ps)
- 56.425
- Initial temperature (K)
- 100
- Box lengths (Å)
- 342.636 342.636 342.636
- Box orientation
- 100 010 001
- Electronic stopping
- no
- Thermostat
- no
- Thermostat comment
- NVE
- Potential
- P7
- Code
- DYMOKA
- Code version
- 16.10
Comments
- Comments
- PKA direction 1 3 5 thermalization initial conditions: 100 101 102 105 108 109 112 114 115 116 117
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |