Record R0d4
W (bcc): 200 simulations of a 20 keV W PKA at 300 K, 50 ps. Contributed by Aslak FELLMAN.
SHA-256 of 0d4-ATZN-void-20-8-15.tar.bz2: 8d1524ef8d51db599978b417944d7139faa08641d76aba17395aafffd39b4069
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)
- 20
- PKA by recoil
- yes
Simulation set-up
- Number of simulations
- 200
- Simulation time (ps)
- 50
- Initial temperature (K)
- 300
- Box lengths (Å)
- 253.263253 253.262478 253.261799
- 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
- V5.21
- Input files
- md.in-*
- Initial configuration file
- W-20-void-8-300.xyz
- Initial configuration comments
- Initial defect: void consisting of 8 vacancies. PKA chosen 15 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 |