|
|
EAM11_300K_5e7_001_400cascades.def1.txt
Plain Text - 21.8 MB - Jun 22, 2026 - 0 DownloadsMD5: a83c7c6923b954d3a338cf21577385d4
License: CC0 Creative Commons Zero 1.0
Crack Propagation Simulation in Irradiated Fe–Ni–Cr Alloy (Up to 400 Cascades)
This dataset contains molecular dynamics results of crack propagation in a pre-irradiated Fe–Ni–Cr alloy under tensile loading. The system represents a specimen damaged by up to 400 irradiation cascades and is simulated using LAMMPS with an EAM potential. The simulation combines stress–strain analysis, traction–separation (T–S) modeling, and crack-tip resolved mechanics.
The specimen contains an initial sharp crack and is loaded in mode-I tension by applying opposite velocities to the top and bottom boundaries, while lateral boundaries are constrained to minimize edge effects. The mobile region is integrated in an NVT ensemble at 300 K.
Main Output File Structure (*.def1.txt)
The primary dataset file (EAM11_300K_5e7_001_400cascades.def1.txt) is generated using:
fix def1 all print 100 ...
Each row corresponds to one simulation timestep (printed every 100 steps) and contains a fixed sequence of 43 columns:
Columns 1–4: Time and strain state
• step – MD timestep
• v_strainx, v_strainy, v_strainz – engineering strain in x, y, z directions
Columns 5–10: Global stress (mobile region)
Derived from compute m mobile reduce sum c_stress_atoms[*] and normalized by volume:
• σxx, σyy, σzz, σxy, σxz, σyz (scaled stress components of mobile region)
Columns 11–13: Global traction–separation region
• Stress contribution from the main T–S region (tsregion)
• Upper and lower crack-face displacements (T–S opening response)
Columns 14–25: Thermodynamic state
• pressure (press)
• system volume (vol)
• kinetic energy (ke)
• potential energy (pe)
• total energies (c_ke_sum, c_pe_sum, etotal)
• temperature (temp)
• box dimensions (lx, ly, lz)
Columns 26–28: Extended T–S region (tsregion1)
• stress contribution in extended crack-tip region
• displacement of upper and lower crack surfaces
Columns 29–43: Local crack-tip segmented T–S zones
These columns correspond to five spatially resolved crack-tip segments (TS1–TS5):
For each segment:
• stress contribution (c_tsr*)
• upper surface displacement (c_dupper*)
• lower surface displacement (c_dlower*)
This provides a spatially resolved description of crack opening and traction–separation behavior along the crack front.
Atomic Dump File (dump.stress5tensionNiNVE_atoms_*.txt.gz)
In addition to the global dataset, atomic-scale configurations are saved every 250,000 steps using:
dump custom/gz
Each dump frame contains:
• atom ID and type (Fe, Ni, Cr)
• atomic coordinates (x, y, z)
• per-atom kinetic energy (c_ke)
• per-atom potential energy (c_pe)
• full per-atom stress tensor components (c_stress_atoms[1–6])
This allows direct analysis of defect structures, local stress concentrations, and crack–defect interactions.
The dataset combines:
• global stress–strain response,
• thermodynamic evolution,
• spatially resolved traction–separation behavior,
• and atomic-scale stress fields,
providing a complete atomistic description of crack propagation in a radiation-damaged Fe–Ni–Cr alloy. | |
