Dataset for: Size-dependent energy capture and wave-driven evolution of a prismatic Frank dislocation loop under a nonlinear supratransmission wave in the Pt3Al intermetallic

Description

Molecular-dynamics dataset accompanying the article "Size-dependent energy capture and wave-driven evolution of a prismatic Frank dislocation loop under a nonlinear supratransmission wave in the Pt3Al intermetallic: an atomistic study". The dataset contains the LAMMPS input scripts, per-run outputs and analysis code for the interaction of a supersonic nonlinear-supratransmission (NST) solitary wave with a vacancy {111} Frank dislocation loop in L12-ordered Pt3Al. It covers 20 athermal runs (pristine crystal and loops of radius R = 8, 12, 16 A at source amplitudes A = 0.18-0.50 A), 4 runs at T = 300 K (pristine and loop R = 16 A at A = 0.30 and 0.50 A) and, in version 2, two thermal control runs at 300 K without the wave (loop R = 16 A, source amplitude 0, two velocity seeds). Software: LAMMPS (29 Aug 2024 release), metal units. Interatomic interactions: EAM alloy potential for the Pt-Al system after X. W. Zhou, R. A. Johnson, H. N. G. Wadley, Phys. Rev. B 69 (2004) 144113 (file AlPt.set). Contents: inputs/ and inputs_300K/ (LAMMPS scripts, batch runners including the 300 K control runner, the potential file), data/detector_series/ (per-run time series of the detector-slab kinetic energy and of the loop-sphere kinetic and potential energy), data/ke_maps/ (kinetic-energy maps KE(z,t)), data/final_dumps/ (final atomic configurations with per-atom centrosymmetry, including the 300 K control runs), data/loop_construction/ (validation of the Frank-loop construction), data/thermo_logs/ (thermodynamic logs of all runs), data/fault_energies/ (energies of the {111} planar faults APB, CSF and SISF of L12 Pt3Al and of the fault produced by the loop construction, computed with the same potential: total energies and relaxed slabs), analysis_code/ (Python scripts and summary tables of version 1), analysis_code_revision/ (version 2: chemical census of the fault by Al-Al nearest-neighbour bonds, atom-resolved analysis of the loop displacement relative to the lattice, site changes and Wigner-Seitz point-defect census, energy-conservation check, planar-fault energy input and figure scripts, with their outputs), figures/ (Figures 1-6 as first submitted) and figures_v2/ (Figures 1-8 of the revised article). File formats and column meanings are described in README.md and README_v2_addendum.md inside the archive. Full trajectory dumps and binary restart files are available from the corresponding author upon reasonable request.

Steps to reproduce

Production runs: run inputs/run_series.bat (Windows, mpiexec with 8 MPI ranks, LAMMPS 29 Aug 2024) or pass inputs/in.pt3al_wave_disloc.lmp to any recent LAMMPS build with the variables CFG (pristine or loop), RLOOP (8, 12, 16), AM (source amplitude in A), TS (0 or 300), SEED and NX = 24. The 300 K runs use inputs_300K/run_300k.bat, the 300 K control runs without the wave use inputs_300K/run_control_300k.bat (AM = 0.00, seeds 4815 and 2718). Each run writes the detector time series, the KE(z,t) map, the thermodynamic log and the final dump of the loop region. Transmission coefficients and captured energy (Figs. 4 and 5, Table 2): analysis_code/analyze_series2.py on data/detector_series/. Planar-fault energies (Table 1): analysis_code_revision/run_faults.bat runs gsf_faults.lmp for the eight configurations (none, apb, csf_p, csf_m, sisf_p, sisf_m, ref23, remove) and analysis_code_revision/faults_table.py converts the total energies in data/fault_energies/faults.txt to mJ/m^2. Chemical census of the fault (Figs. 2 and 7): python order_analysis.py calibrate (reference table on a perfect L1_2 block), then python order_analysis.py all on data/loop_construction/loop_check_R*.dump and data/final_dumps*/final_loop_*.dump. Output: order_all.txt and *_order.dump with the per-atom column nAlNN. Loop displacement, site changes, Wigner-Seitz census and core overlap (Table 2, Figs. 6 and 8): python loop_motion.py, which pairs each final dump with the relaxed loop of the same radius by atom identifier. Output: loop_motion_summary.csv. Energy conservation (Section 2.4): python energy_check.py on data/thermo_logs/. Output: energy_check.csv. Figures: analysis_code_revision/make_figures_v2.py (Figs. 1-7) and make_fig8_control.py (Fig. 8). The analysis scripts expect the folder layout produced by the runners (result/dump_check, result/dump2, result/logs2, result/series2, result/faults, 300k/result/...) under one calculation root, with the scripts in a subfolder of it. See README.md and README_v2_addendum.md.

Institutions

• Altai State University

  Altai Krai, Barnaul
• Altai State Technical University

  Altai Krai, Barnaul

Categories

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