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Molecular dynamics datasets for comparison of irradiated and relaxed Fe–Ni–Cr alloy structures

Version 1.0

Ustrzycka, Aneta, 2026, "Molecular dynamics datasets for comparison of irradiated and relaxed Fe–Ni–Cr alloy structures", https://doi.org/10.18150/HOMYLH, RepOD, V1

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Description

Irradiated and Relaxed Samples (Molecular Dynamics)

This repository contains molecular dynamics (MD) simulation data of a material system in two distinct states: a defected configuration generated by irradiation cascades and a fully relaxed (annealed) reference structure.

1. Irradiated Sample (180 Cascades)

The first dataset corresponds to a material configuration after irradiation damage accumulation, consisting of approximately 180 primary knock-on atom (PKA) cascades. The system exhibits a high concentration of radiation-induced defects such as vacancies, interstitials, and local lattice distortions.


Format: LAMMPS dump file

Number of atoms: 262,080

State: Post-irradiation (damaged configuration)

Content: atomic positions, velocities, atomic types, and simulation box boundaries

Purpose: analysis of radiation damage accumulation, defect clustering, and cascade overlap effects

This dataset represents a highly non-equilibrium structure and can be used for studies of radiation tolerance, defect evolution, and microstructural degradation under irradiation.

2. Relaxed Reference Sample

The second dataset represents the same or equivalent material system after full structural relaxation. The configuration was obtained through energy minimization and/or thermal relaxation to remove irradiation-induced defects and restore a near-equilibrium crystalline state.

Format: LAMMPS dump file

Number of atoms: 1,048,320

State: Fully relaxed (annealed reference structure)

Content: atomic positions, velocities, atomic types, and simulation box boundaries

Purpose: reference configuration for comparison with irradiated state

This dataset serves as a baseline for quantifying defect formation, lattice strain, and structural changes induced by irradiation.

Data Format


Both datasets are stored in standard LAMMPS dump format and include:

ITEM: TIMESTEP

ITEM: NUMBER OF ATOMS

ITEM: BOX BOUNDS

ITEM: ATOMS id type x y z vx vy vz

where:

id is the atom identifier

type defines atomic species

x, y, z are atomic coordinates

vx, vy, vz are atomic velocities

Applications

These datasets are intended for:

radiation damage analysis

defect structure characterization

machine learning potentials training/validation

comparison between damaged and equilibrium states

multiscale materials modeling

(2026-06-21)
Subject
Engineering; Physics
Keyword

DBT, Radiation-induced defects, MD simulations, Crack propagation, Critical strain energy release rate

Related Publication

Ustrzycka A., Mousavisogolitappeh H., Dominguez-Gutierrez F., Stupkiewicz S., Atomistic study of radiation-induced ductile-to-brittle transition in austenitic steel, International Journal of Mechanical Sciences, ISSN: 0020-7403, DOI: 10.1016/j.ijmecsci.2025.110567, Vol.303, pp.110567-1-15, 2025 https://doi.org/10.1016/j.ijmecsci.2025.110567 doi: 10.1016/j.ijmecsci.2025.110567

CC BY - Creative Commons Attribution 4.0 CC BY - Creative Commons Attribution 4.0

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1 to 2 of 2 Files
Atoms_dyn_180cascade_EAM11.dat
Fixed Field Text Data - 29.8 MB - Jun 22, 2026 - 2 Downloads
MD5: 3be5d2607815f1120086574cf91ce7cf
License: CC BY - Creative Commons Attribution 4.0
1. Irradiated Sample (180 Cascades) The first dataset corresponds to a material configuration after irradiation damage accumulation, consisting of approximately 180 primary knock-on atom (PKA) cascades. The system exhibits a high concentration of radiation-induced defects such as vacancies, interstitials, and local lattice distortions. Format: LAMMPS dump file Number of atoms: 262,080 State: Post-irradiation (damaged configuration) Content: atomic positions, velocities, atomic types, and simulation box boundaries Purpose: analysis of radiation damage accumulation, defect clustering, and cascade overlap effects This dataset represents a highly non-equilibrium structure and can be used for studies of radiation tolerance, defect evolution, and microstructural degradation under irradiation.
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FeNiCr_300K.dat
Fixed Field Text Data - 119.9 MB - Jun 22, 2026 - 0 Downloads
MD5: 106bc6a090275e6c567c43dc433712a5
License: CC BY - Creative Commons Attribution 4.0
2. Relaxed Reference Sample The second dataset represents the same or equivalent material system after full structural relaxation. The configuration was obtained through energy minimization and/or thermal relaxation to remove irradiation-induced defects and restore a near-equilibrium crystalline state. Format: LAMMPS dump file Number of atoms: 1,048,320 State: Fully relaxed (annealed reference structure) Content: atomic positions, velocities, atomic types, and simulation box boundaries Purpose: reference configuration for comparison with irradiated state This dataset serves as a baseline for quantifying defect formation, lattice strain, and structural changes induced by irradiation. Data Format Both datasets are stored in standard LAMMPS dump format and include: ITEM: TIMESTEP ITEM: NUMBER OF ATOMS ITEM: BOX BOUNDS ITEM: ATOMS id type x y z vx vy vz where: id is the atom identifier type defines atomic species x, y, z are atomic coordinates vx, vy, vz are atomic velocities
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