Threshold displacement energy of tungsten with solute deuterium by molecular dynamics
Description
Threshold of displacement energy of tungsten with various concentrations of deuterium placed randomly in the atomic lattice. The values were gained by molecular dynamics simulations by using EAM potential by D. Mason (Daniel R Mason et al 2023 J. Phys.: Condens. Matter 35 495901). PKA was given kinetic energy to 118 different crystallographic directions at 40 K temperature. 50 repetitions were performed for each direction. The files contain the lattice directions (columns 1-3) of [100], [010], and [001]. Fourth column is the mean value of the threshold displacement energy. Fifth column is the standard deviation. Sixth column is the standard error based on the 50 repetitions. The file includes a header and 118 different directions without redundancy. A full map of threshold displacement energies can be obtained by interpolating the data.
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Steps to reproduce
Molecular dynamics simulations were performed by LAMMPS code by using EAM-style potential (Daniel R Mason et al 2023 J. Phys.: Condens. Matter 35 495901). Cell sizes of 16a x 14a x 12a of tungsten atoms were created and deuterium was placed randomly in the lattice at concentrations of 0.5%, 1%, 2%, 5%, and 10% D. Temperature used during all simulations was 40 K. Before irradiation, the cells were energy-minimized and equilibrated for 2.8 ps by assigning velocities from a Gaussian distribution with a random seed. A 5 Å thick border region of the cell functioned as a thermostat at 40 K throughout the simulations. An adaptive time step was employed after every step. Maximum time step of 2 fs in pure W and 0.4 fs in W+D systems was used. The simulations were ran up to 4 ps. One tungsten atom was given energy starting at 30 eV and increasing it by 1 eV steps, until a vacancy was observed by Wigner-Seitz defect analysis after removing all D atoms.
Institutions
- Helsingin Yliopisto
Categories
Funders
- Euratom Research and Training ProgrammeGrant ID: 101052200