Record R07b
Pt (fcc): 5 simulations of a 200 keV Pt PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 07b-pt-200.tar.gz: a033a0bf07788c5a38ea9f8d8f8875ef5584cde9c8b54475d38fd0e21b2d471e
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)
- 200
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 5
- Simulation time (ps)
- 40
- Initial temperature (K)
- 0
- Box lengths (Å)
- 450.85405 450.85405 450.85405
- 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 |