Effects of Grain Size on Mechanical Properties of Nanopolycrystalline Fe-Al Alloy

FeAl intermetallic compounds exhibit high application potential in high-voltage transmission lines to withstand external forces such as powerlines’ own gravity and wind force. The ordered crystal structure in FeAl intermetallic compounds endows materials with high strength, but the remarkable brittleness at room temperature restricts engineering applications. This contradiction is essentially closely related to the deformation mechanism at the nanoscale. Here, we performed molecular dynamics simulations to reveal anomalous grain size effects and deformation mechanisms in nanocrystalline FeAl intermetallic material. Models with grain sizes ranging from 6.2 to 17.4 nm were systematically investigated under uniaxial tensile stress. The study uncovers a distinctive inverse Hall-Petch relationship governing flow stress within the nanoscale regime. This behavior stems from high-density grain boundaries promoting dislocation annihilation over pile-up. Crucially, the material exhibits anomalous ductility at ultra-high strain rates due to stress-induced phase transformation dominating the plastic deformation. The nascent FCC phase accommodates strain through enhanced slip systems and inherent low stacking fault energy with the increasing phase fraction paralleling the stress plateau. Nanoconfinement suppresses the propagation of macroscopic defects while simultaneously suppressing room-temperature brittle fracture and inhibiting the rapid phase transformation pathways at extreme strain rates. These findings provide new theoretical foundations for designing high-strength and high-toughness intermetallic nanocompounds.