Record R018

W (bcc): 20 simulations of a 5 keV W PKA at 300 K, 30 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 018-T300K_5keV_data.tar.gz: 7ed7bf37700fab91d4e7fd1d20abf904b9be1ab149e0e0cc280273dceb9b6351

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): 300
Box lengths (Å): 126.697 126.697 126.697
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 18052 2 18053 3 18092 4 18093 5 18132 6 18133 7 19652 8 19653 9 19692 10 19693 11 19732 12 19733 13 21252 14 21253 15 21292 16 21293 17 21332 18 21333 19 22852 20 22853

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