Record R069
Fe (bcc): 10 simulations of a 100 keV Fe PKA at 0 K, 35 ps. Contributed by María CATURLA.
SHA-256 of 069-MA_100keV.tar.gz: 2b11d9cf6fdebfa22b6b60a03a0fb85453234ff5a5d4090957d23662ac39cd92
Attribution
- Contributor
- María CATURLA
- Affiliation
- Department of Applied Physics, University of Alicante
- Country
- Spain
- mj.caturla@ua.es
- Publication DOI
- 10.1016/j.actamat.2015.08.063
- Acknowledgements
- Data generation and processing by María José ALIAGA, Department of Applied Physics, University of Alicante, Spain. 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 HPC-FF supercomputer of the Juelich Supercomputer Center (Germany) and the Helios supercomputer at Rokkasho (Japan), 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
- yes
- Initially perfect
- yes
PKA
- PKA atomic number
- 26 (Fe)
- PKA energy (keV)
- 100
- PKA by recoil
- no
Simulation set-up
- Number of simulations
- 10
- Simulation time (ps)
- 35
- Initial temperature (K)
- 0
- Box lengths (Å)
- 515.97 515.97 515.97
- Box orientation
- 100 010 001
- Electronic stopping
- no
- Thermostat
- yes
- Thermostat comment
- on XY borders, 0 Kelvin; see publication
- Potential
- P4
- Code
- MDCASK
- Code version
- 1.1
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |