Record R0f6
W (bcc): 100 simulations of a 10 keV W PKA at 300 K, 50 ps. Contributed by Aslak FELLMAN.
SHA-256 of 0f6-ATZN-void-10-2085-8.tar.bz2: c5eea07ee36b995d52a65383f045c779a01a57b6475e7c2f508b6dfa03621cd5
Attribution
- Contributor
- Aslak FELLMAN
- Affiliation
- Department of Physics, University of Helsinki
- Country
- Finland
- aslak.fellman@helsinki.fi
- Publication DOI
- 10.1088/1361-648x/ab2ea4
- Acknowledgements
- This work has been carried out within the framework of the EURO-fusion Consortium and has received funding from the Euratom research and training programme 2014 – 2018 under grant agreement No. 633053.The views and opinions expressed herein do not necessarily reflect those of the European Commission. AES acknowledges support from the Academy of Finland through project No. 311472. We acknowledge grants of computer capacity from the IT Centre for Science in Finland, CSC and the Finnish Grid and Cloud Infrastructure (persistent identifier urn:nbn:fi:research-infras-2016072533)
Material
- Formula
- W
- Structure
- bcc
- Lattice lengths a, b, c (Å)
- 3.1652 3.1652 3.1652
- Lattice angles alpha, beta, gamma (deg)
- 90 90 90
- Surface
- no
- Initially perfect
- no
PKA
- PKA atomic number
- 74 (W)
- PKA energy (keV)
- 10
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 100
- Simulation time (ps)
- 50
- Initial temperature (K)
- 300
- Box lengths (Å)
- 170.947303 170.946507 170.946147
- Box orientation
- 100 010 001
- Electronic stopping
- yes
- Electronic stopping comment
- for all atoms with K.E. >10 eV
- Thermostat
- yes
- Thermostat comment
- On the border atoms
- Potential
- P15
- Code
- PARCAS
- Code version
- V5.02b
- Input files
- md.in-*
- Initial configuration file
- W-10-void-2085-300.xyz
- Initial configuration comments
- Initial defect: void consisting of 2085 vacancies. PKA chosen 8 Å from cell center.
Comments
- Comments
- Collision cascade simulations with systems containing vacancy type defects in tungsten
XYZ columns
| # | Name | Units | Description |
|---|---|---|---|
| 1 | element | ||
| 2 | x | Å | |
| 3 | y | Å | |
| 4 | z | Å | |
| 5 | atom identifier | Atom identifier: integer identifying the atom type. | |
| 6 | atom index | Atom index | |
| 7 | PE | eV | Atom potential energy |
| 8 | KE | eV | Atom kinetic energy |