Record R035

W (bcc): 15 simulations of a 60 keV W PKA at 2050 K, 30 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 035-T2050K_60keV_data.tar.gz: c6446a161955e3e7b70e3a806381127cff81fe756d70927c1135f471bdcab7a7

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: 15
Simulation time (ps): 30
Initial temperature (K): 2050
Box lengths (Å): 257.255 257.255 257.255
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 136102 2 136103 3 136104 4 136105 5 136182 6 136183 7 136184 8 136185 9 136262 10 136263 11 136264 12 136265 13 136342 14 136343 15 136344

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