Molecular dynamics dataset: interstitial Frank dislocation loops under a supersonic solitary wave in L12 Pt3Al
Description
LAMMPS molecular dynamics dataset accompanying the manuscript "Athermal energy release and glide of interstitial Frank loops triggered by a supersonic solitary wave in L12 Pt3Al: a molecular dynamics comparison with vacancy loops" (A.S. Kochkin, M.D. Starostenkov, K.A. Tenikov). Version 2 adds the material produced at revision. 35 runs in total: interstitial Frank loops (b = +a/3<111>, R = 8, 10, 12, 14, 16 and 18 A) in an L12 Pt3Al waveguide (1.15 million atoms, EAM) under a supersonic solitary wave train, source amplitudes A = 0.18–0.50 A, T = 0 and 300 K. Contents: LAMMPS input scripts and Windows drivers, EAM potential file, detector kinetic-energy time series (CSV), final atomic configurations (LAMMPS dumps), step-0 as-relaxed loop checks, DXA/CNA summary files (JSON), and the vacancy-vs-interstitial comparison table. Added in version 2: the {111} planar-fault energies and complete gamma-lines (CSF, SISF, SESF, APB), the reference quantities of the potential (lattice parameters, cohesive energies, formation enthalpy, elastic constants), loop formation energies against both admissible references, the extended radius series R = 10, 14 and 18 A at all five amplitudes, and three densely sampled runs at R = 16 A, A = 0.30 A (interstitial loop, vacancy loop, pristine crystal) with detector-ladder series and Lagrangian-sphere energy maps. Full structure and reproduction instructions are in README.txt and revision/README_revision.txt. The reference vacancy-loop and pristine-crystal series used for comparison belong to the related dataset doi:10.17632/d2kk8f7rk3.1 (no data of the present work are contained there).
Files
Steps to reproduce
Unpack su8_dataset.zip. The runs are driven by the LAMMPS input scripts in scripts/ and revision/scripts/ with the EAM potential potential/AlPt.set; each batch driver reproduces one series (radius sweep, dense output, planar-fault statics, reference quantities). Analysis scripts regenerate every CSV, JSON and figure from the raw dumps. Directory-by-directory contents, column definitions and the exact LAMMPS version and MPI configuration used are given in README.txt and revision/README_revision.txt.