Characterization of Defect Nucleation and Propagation in Fe2O3+FCC-Al Nanocomposites During Uniaxial Tensile and Compressive Deformations

The objective of this research is to analyze uniaxial tensile and compressive mechanical deformations of α-Fe₂O₃ + fcc Al nanoceramic-metal composites using classical molecular dynamics (MD). Specifically, variations in the nucleation and the propagation of defects (such as dislocations and stacking faults etc.) with variation in the nanocomposite phase morphology and their effect on observed tensile and compressive strengths of the nanocomposites are analyzed. For this purpose, a classical molecular dynamics (MD) potential that includes an embedded atom method (EAM) cluster functional, a Morse type pair function, and a second order electrostatic interaction function is developed, see Tomar and Zhou (2004) and Tomar and Zhou (2006b). The nanocrystalline structures (nanocrystalline Al, nanocrystalline Fe₂O₃ and the nanocomposites with 40% and 60% Al by volume) with average grain sizes of 3.9 nm, 4.7 nm, and 7.2 nm are generated using a combination of the well established Voronoi tessellation method with the Inverse Monte-Carlo method to conform to prescribed log-normal grain size distributions. For comparison purposes, nanocrystalline structures with a specific average grain size have the same grain morphologies and the same grain orientation distribution. MD simulations are performed at the room temperature (300 K). Calculations show that the deformation mechanism is affected by a combination of factors including the fraction of grain boundary (GB) atoms and the electrostatic forces between atoms. The significance of each factor is dependent on the volume fractions of the Al and Fe₂O₃ phases. Depending on the relative orientations of the two phases at an interface, the contribution of the interface to the defect formation varies. The interfaces have stronger effect in structures with smaller average grain sizes than in structures with larger average grain sizes.