Record R137

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

SHA-256 of 137-10keV-W_0.1_uniaxial_pristine.tar.gz: 72f0dafe4aca0225e18c4abf64e525c6c487e80718b2c6e3d8b5c0cede628e9b

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)

316.9008655635 316.5849588901 316.5839220018

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 uniaxially from pristine initial conditions. This data set contains every tenth frame from a series of 1000 consecutive cascades beginning from pristine crystal.

XYZ columns