Record R117

W (bcc): 15 simulations of a 80 keV W PKA at 363 K, 60 ps. Contributed by Huiqiu DENG.

SHA-256 of 117-363K_80keV_133Direction.tar.bz2: 10e7feb3dba304819266cba0d0eca372a592645a64c40e5403c91f6028e55dc9

If you use these data, please cite Y. Chen et al., “New interatomic potentials of W, Re and W-Re alloy for radiation defects”, Journal of Nuclear Materials 502, 141–153 (2018). doi:10.1016/j.jnucmat.2018.01.059

Attribution

Contributor

Huiqiu DENG

Affiliation

Hunan University

Country

China

Email

hqdeng@hnu.edu.cn

Publication DOI

10.1016/j.jnucmat.2018.01.059

Acknowledgements

This work was financially supported by the National MCF Energy R&D Program of China, the National Key R&D Program of China and the National Natural Science Foundation of China . Thanks the National Supercomputing Center in Changsha for the computational resources provided.

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

yes

PKA

PKA atomic number

74 (W)

PKA energy (keV)

80

PKA by recoil

yes

Simulation set-up

Number of simulations

15

Simulation time (ps)

60

Initial temperature (K)

363

Box lengths (Å)

379.824 379.824 379.824

Box orientation

100 010 001

Electronic stopping

no

Thermostat

yes

Thermostat comment

on borders, 0 Kelvin;

Potential

P16

Code

LAMMPS

Code version

Mar 31, 2017

Input files

lammpsinput.in

Comments

Comments

Contributors: Lixia Liu, Rongyang Qiu, Hiuqiu Deng, Hunan University

XYZ columns