Record R082
Cu (fcc): 5 simulations of a 100 keV Cu PKA at 0 K, 40 ps. Contributed by Andrea SAND.
SHA-256 of 082-cu-100.tar.gz: efcc906ec22c5c3b6b1419a42104f8ee809138a8818a0b990da9b07678a48d70
Attribution
- Contributor
- Andrea SAND
- Affiliation
- Department of Physics, University of Helsinki
- Country
- Finland
- andrea.sand@helsinki.fi
- Publication DOI
- 10.1038/s41467-018-03415-5
- 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
- Cu
- Structure
- fcc
- Lattice lengths a, b, c (Å)
- 3.607 3.607 3.607
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- yes
PKA
- PKA atomic number
- 29 (Cu)
- 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)
- 433.2 433.2 433.2
- 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
- P10
- Code
- PARCAS
- Code version
- 5.02b
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å |