遇见数据集

Data related to: Atomistic simulations of irradiation damage on the engineering timescale: Examining the dose rate effect in tungsten

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Zenodo2025-09-21 更新2026-05-26 收录
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Data set related to article "Atomistic simulations of irradiation damage on the engineering timescale: Examining the dose rate effect in tungsten" published in RCS Materials Advances, see the preprint on arXiv. The data consists of two types of simulations. The first type is a post-irradiation annealing simulation of a 5 million atom single-crystal tungsten cell with periodic boundary conditions. The annealing starts at 0K and ends at 2500K, in steps of 25K with each step held for 1 ns. Only the log files are uploaded here, which contain potential energy, pressure, box dimensions, and so on: mdrecovery_simulation_logs.tar. The initial irradiated microstructure is taken from this previously published ZENODO repository. The second type is an irradiation damage simulation in a 1 million atom single-crystal tungsten cell with periodic boundary conditions. Simulations we performed for various temperatures and dose rates, as indicated in the file names. We uploaded the simulation log files irradiation_simulation_logs.tar (which indicate dose in dpa), output files of the void volume fraction analysis irradiation_voidfraction_logs.tar, performed with the method described in https://doi.org/10.1103/PhysRevMaterials.5.095403. We also uploaded simulation snapshots in the LAMMPS dump file format, i.e. file W_10keV_500_1e-5.tar contains snapshots of tungsten irradiated at 500K with a dose rate of 1e-5 dpa/s. We also uploaded the void analysis output files used to construct the void size distribution, void_histogram_data.tar, and the experimental data set, experimental_data.tar. Note that the data from Reza et al. listed here is converted into thermal diffusivity, with the dose (dpa) scaled to match the threshold displacement energy of 90 eV used in this work.

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Zenodo
创建时间:
2025-09-10
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