Record R077
Pt (fcc): 10 simulations of a 10 keV Pt PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 077-pt-10.tar.gz: 553a4cb1419ac270d094f8f45c9bc11af21844efc9c6994f1e718ad63ca02afb
Attribution
- Contributor
- Andrea SAND
- Affiliation
- Department of Physics, University of Helsinki
- Country
- Finland
- andrea.sand@helsinki.fi
- Publication DOI
- 10.1016/j.jnucmat.2014.09.029
- Acknowledgements
- This work has in part 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. Grants from the Academy of Finland and for computer time from the Centre for Scientific Computing in Espoo, Finland, are gratefully acknowledged. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
Material
- Formula
- Pt
- Structure
- fcc
- Lattice lengths a, b, c (Å)
- 3.92047 3.92047 3.92047
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 78 (Pt)
- PKA energy (keV)
- 10
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 10
- Simulation time (ps)
- 40
- Initial temperature (K)
- 0
- Box lengths (Å)
- 176.42115 176.42115 176.42115
- 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
- P9
- Code
- PARCAS
- Code version
- 5.02b
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |