Supporting Data for article "Atomistic simulations of athermal irradiation creep and swelling of copper and tungsten at high dose"

This repository contains data and scripts associated to the journal article Reali, L., Boleininger, M., Mason, D. R., & Dudarev, S. L. (2025) "Atomistic simulations of athermal irradiation creep and swelling of copper and tungsten at high dose", Acta Materialia https://doi.org/10.1016/j.actamat.2025.120814 Please cite this article if you find these files useful for your work. In this repository you can find: - moltenspheres.zip Here you find the moltenspheres.py file that uses LAMMPS+mpi4py to drive the simulations, as well as the necessary files for running it. See the README therein. See also https://github.com/Luca-R27/moltenspheres.git for a (possibly) updated version of the script. The script is distributed on an "AS IS" basis without warranties or conditions of any kind, either express or implied. - paper_results Here you find the raw data that were used to generate many of the figures. - Subfolder "arcdpa" contains the number of interstitials and vacancies after a single molten sphere insertion. - Subfolders Cu and W contain the raw data on: - supercell size and pressure tensor (naming convention with material, sphere radius, number of insertions per step and number of insertions per frame that was printed (e.g. 25 spheres and dump data every 30 minimisation steps is 25ps_750pf), and stress state, namely u for unstresses, t for tension and so on, plus the cases under shear where stress was flipped, e.g. W_R5_7k280k_s500MPa_fl10dpa.dat) - DXA log files - Information on voids (files ending in "vac"), namely the number of monovacancies, voids and total vacacancy content (see Mason et al. (2021) https://doi.org/10.1103/PhysRevMaterials.5.095403) - Zipped LAMMPS dump files of the final snapshot at 1 dpa for the low-energy irradiation case, all six stress states in both Cu and W. - DXA zipped folders containing .ca files from OVITO, one for each simulation for high-energy irradiation of Cu and W, of the entire evolution from 0.0 to 1.0 dpa. In general for this folder, filenames contain element (W, Cu), the radius of the molten sphere, and the stress state (u for unstressed, t for tension, c for compression, ht for hydrostatic tension, s for shear, ts for triple shear) The dose increments in the various log files and in the DXA snapshots vary: W, R = 5 A or equivalent 90 eV PKA: 0.00248 dpa per snapshot W, R = 21 A or equivalent 7 keV PKA: 0.00394 dpa per snapshot Cu, R = 8 A or equivalent 100 eV PKA: 0.00896 dpa per snapshot Cu, R = 28 A or equivalent 5 keV PKA: 0.00933 dpa per snapshot Also note that only for W simulations with R = 5 A the results are often broken down into 3 files, where in the first (low dose) the increment is 0.00248 dpa, in the second (medium) it is 2*0.00248 dpa, in the third (high dose) is is 3*0.00248 dpa.