Record R027

W (bcc): 15 simulations of a 75 keV W PKA at 1025 K, 30 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 027-T1025K_75keV_data.tar.gz: 243631c48a3d2f416d784cf1594b45c4f46ae52c2fcf78330153399deacb4016

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): 1025
Box lengths (Å): 318.363 318.363 318.363
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 383119 2 383219 3 383319 4 383419 5 393119 6 393219 7 393319 8 393419 9 403119 10 403219 11 403319 12 403419 13 413119 14 413219 15 413319

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