Simulation Data for "Mechanical Tuning of Germanene, Silicene, and Stanene Nanosheets via Buckling: A Molecular Dynamics Study

Le résumé fourni par la source

This repository contains the complete set of LAMMPS input scripts, atomic structure (data) files, interatomic potential files, raw stress-strain and energy-convergence data, processed mechanical results, and source figures underlying the molecular dynamics simulations reported in the associated manuscript, "Mechanical Tuning of Germanene, Silicene, and Stanene Nanosheets via Buckling: A Molecular Dynamics Study" (submitted to Computational Materials Science). The simulations investigate the tensile mechanical response of germanene, silicene, and stanene nanosheets in three structural configurations: (1) Pristine — as-modeled nanosheets with their native buckling height; (2) Buckled — nanosheets subjected to an edge-displacement buckling procedure prior to tensile loading; and (3) Delta-parameter manipulated — nanosheets constructed directly with a modified buckling-height parameter. Each configuration was simulated along both the armchair and zigzag loading directions, using material-specific interatomic potentials (Tersoff for germanene; MEAM for silicene and stanene). Folder contents include: raw LAMMPS input scripts and initial atomic configurations for all 18 material/configuration/direction combinations; interatomic potential files; raw and processed stress-strain and energy-convergence data (Excel workbooks); and source images for the manuscript figures.

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