Record R013

W (bcc): 20 simulations of a 100 keV W PKA at 300 K, 50 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 013-T300K_100keV_data.tar.gz: e3ada8015a14bab79b7634bee2c36d46913970d719adad66b62595937bb57602

If you use these data, please cite W. Setyawan et al., “Displacement cascades and defects annealing in tungsten, Part I: Defect database from molecular dynamics simulations”, Journal of Nuclear Materials 462, 329–337 (2015). doi:10.1016/j.jnucmat.2014.12.056

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).

Material

Formula

W

Structure

bcc

Lattice lengths a, b, c (Å)

3.1673666667 3.1673666667 3.1673666667

Lattice angles alpha, beta, gamma (deg)

90 90 90

Surface

no

Initially perfect

yes

PKA

PKA atomic number

74 (W)

PKA energy (keV)

100

PKA by recoil

yes

Simulation set-up

Number of simulations

20

Simulation time (ps)

50

Initial temperature (K)

300

Box lengths (Å)

380.084 380.084 380.084

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

Comments

<PKA id list> run PKA_id 1 739343 2 739344 3 739345 4 739346 5 739463 6 739464 7 739465 8 739466 9 739583 10 739584 11 739585 12 739586 13 739703 14 739704 15 739705 16 739706 17 739823 18 739824 19 739825 20 739826

XYZ columns