Record R09d
Pd (fcc): 5 simulations of a 100 keV Pd PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 09d-pd-100.tar.gz: 493786cbda686d012a75a2f7695394d641a309cb65cc3d4f010be5d754d3d7be
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
- Pd
- Structure
- fcc
- Lattice lengths a, b, c (Å)
- 3.89046 3.89046 3.89046
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 46 (Pd)
- PKA energy (keV)
- 100
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 5
- Simulation time (ps)
- 40
- Initial temperature (K)
- 0
- Box lengths (Å)
- 369.55 369.55 369.55
- 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 |