Record R01a

W (bcc): 20 simulations of a 1 keV W PKA at 1025 K, 30 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 01a-T1025K_1keV_data.tar.gz: 75ec5adad0799f3527d8e35ca71a3b6a7f2524286c6dc910c676abbbcbf392dc

Attribution

Contributor: Wahyu SETYAWAN
Affiliation: Pacific Northwest National Laboratory (PNNL)
Country: United States
Email: wahyu.setyawan@pnnl.gov
Publication DOI: 10.1016/j.jnucmat.2014.12.056
Acknowledgements: This research has been partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences (#DE-AC06-76RL0-1830), and partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions, under Award No. DE-SC0008875. Computations were performed on Olympus cluster at Pacific Northwest National Laboratory (Fusion account).

Number of simulations: 20
Simulation time (ps): 30
Initial temperature (K): 1025
Box lengths (Å): 95.5074 95.5074 95.5074
Box orientation: 100 010 001
Electronic stopping: no
Thermostat: yes
Thermostat comment: Initial thermalization: NPT 30 ps Cascade: NVE for the first 10 ps, followed by NVT (whole system); see publication
Potential: P3
Code: LAMMPS
Code version: 5Mar12
Input files: therm.in cascade.in

Comments: <PKA id list> run PKA_id 1 7449 2 7479 3 7509 4 8349 5 8379 6 8409 7 9249 8 9279 9 9309 10 10149 11 10179 12 10209 13 11049 14 11079 15 11109 16 11949 17 11979 18 12009 19 12849 20 12879

#	Name	Units	Description
1	element
2	x	Å
3	y	Å
4	z	Å
5	atom index		Atom index