Record R0d9
W (bcc): 200 simulations of a 20 keV W PKA at 300 K, 50 ps. Contributed by Aslak FELLMAN.
SHA-256 of 0d9-ATZN-void-20-893-15.tar.bz2: 41c7bb2d2e5169bcc4b523ca567dfce7dc8e8ac69e27ccee5a5da029841e45c1
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)
- 253.261252 253.261447 253.260554
- 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-893-300.xyz
- Initial configuration comments
- Initial defect: void consisting of 893 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 |