Molecular dynamics dataset: interstitial Frank dislocation loops under a supersonic solitary wave in L12 Pt3Al
收藏资源简介:
LAMMPS molecular dynamics dataset accompanying the manuscript "Wave-triggered athermal energy release and in-plane glide of interstitial Frank loops in L12 Pt3Al: a molecular dynamics comparison with vacancy loops" (A.S. Kochkin, M.D. Starostenkov, K.A. Tenikov). 17 runs: interstitial Frank loops (b = +a/3<111>, R = 8/12/16 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 for dislocation analysis (LAMMPS dumps), step-0 as-relaxed loop checks, DXA/CNA summary files (JSON), and the vacancy-vs-interstitial comparison table. Full structure and reproduction instructions are in README.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).




