Record R029

W (bcc): 20 simulations of a 1 keV W PKA at 2050 K, 30 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 029-T2050K_1keV_data.tar.gz: 4d4c3baccad7db1c15928986eef7b35a8fb3030447962b851fcc41898485b02d

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): 2050
Box lengths (Å): 96.4594 96.4594 96.4594
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