Record R014

W (bcc): 20 simulations of a 1 keV W PKA at 300 K, 30 ps. Contributed by Wahyu SETYAWAN.

SHA-256 of 014-T300K_1keV_data.tar.gz: caa86652c483df06611437bd7d4eac572dfbc9a727c990ece619ed0902a18b3e

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)

3.16739 3.16739 3.16739

Lattice angles alpha, beta, gamma (deg)

90 90 90

Surface

no

Initially perfect

yes

PKA

PKA atomic number

74 (W)

PKA energy (keV)

1

PKA by recoil

yes

Simulation set-up

Number of simulations

20

Simulation time (ps)

30

Initial temperature (K)

300

Box lengths (Å)

95.0218 95.0218 95.0218

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 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

XYZ columns