Record R127

W (bcc): 101 simulations of a 10 keV W PKA at 300 K, 20 ps. Contributed by Iisa SAUNAMÄKI.

SHA-256 of 127-10keV-W--0.1_hydrostatic_pristine.tar.gz: 559f4f18bde42c4d27b96c0c4963eb4460cbde2918f749386ebdd23d7154aca9

Attribution

Contributor

Iisa SAUNAMÄKI

Affiliation

Aalto University

Country

Finland

Email

iisa.saunamaki@aalto.fi

Acknowledgements

This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. Computational resources provided by the Aalto Science-IT project are gratefully acknowledged.

Material

Formula

W

Structure

bcc

Lattice lengths a, b, c (Å)

3.1652 3.1652 3.1652

Lattice angles alpha, beta, gamma (deg)

90 90 90

Surface

no

Initially perfect

no

PKA

PKA atomic number

74 (W)

PKA energy (keV)

10

PKA by recoil

yes

Simulation set-up

Number of simulations

101

Simulation time (ps)

20

Initial temperature (K)

300

Box lengths (Å)

316.478753188 316.47943057 316.478394029

Box orientation

100 010 001

Electronic stopping

yes

Electronic stopping comment

For all atoms with K.E. >10 eV

Thermostat

yes

Thermostat comment

After each cascade simulation (20 ps), temperature quenched back to 300K

Potential

P1

Code

PARCAS

Code version

5.10

Input files

md.in-*

Initial configuration comments

This data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal: i.e. frames 1, 10, 20, 30, ... after 0, 9, 19, 29 cascades; the initial frame for each individual cascade is therefore not available.

Comments

Comments

Manuscript in preparation This data set contains overlapping cascade simulations with external stress implemented by applying -0.1 % strain hydrostatically from pristine initial conditions. This data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal.

XYZ columns