Molecular Statics Simulations Quantify Elastic Moduli and Damage Thresholds in Alumina-Reinforced Aluminum Nanocomposites

The study ran molecular statics on two atomistic setups: a single-crystal alumina particle inside an aluminum matrix and a polycrystalline representative volume element containing the same inclusion. Stress-strain curves were extracted across volume fractions and grain counts, then isotropized to obtain bulk, shear, and Young’s moduli plus ultimate and failure strains. These outputs were checked against classical homogenization bounds and used to classify dominant fracture modes as transgranular or intergranular. The work supplies the missing upper-scale parameters required by continuum models that industry currently estimates from scarce experiments. Because the date-stamped arXiv posting precedes any peer review, the quantitative values remain provisional until experimental tensile data on identically processed material become available. If validated, the framework would shorten the design cycle for high-stiffness, lightweight parts in automotive and electronics housings by replacing trial-and-error alloy tuning with simulation-driven property maps.