Molecular Dynamics Simulation Study of Aluminum–Copper Alloys’ Anisotropy under Different Loading Conditions and Different Crystal Orientations

Abstract

The commonly used aluminum–copper alloys in industry are mainly rolled plates and extruded or drawn bars. The aluminum–copper alloys’ anisotropy generated in the manufacturing process is unfavorable for subsequent applications. Its underlying mechanism shall be interpreted from a microscopic perspective. This paper conducted the loading simulation on Al–4%Cu alloy crystals at the microscopic scale with molecular dynamics technology. Uniaxial tension and compression loading were carried out along three orientations: X-<1¯12>, Y-<11¯1>, and Z-<110>. It analyzes the micro-mechanisms that affect the performance changes of aluminum–copper alloys through the combination of stress–strain curves and different organizational analysis approaches. As shown by the results, the elastic modulus and yield strength are the highest under tension along the <11¯1> direction. Such is the case for the reasons below: The close-packed plane of atoms ensures large atomic binding forces. In addition, the Stair-rod dislocation forms a Lomer–Cottrell dislocation lock, which has a strengthening effect on the material. The elastic modulus and yield strength are the smallest under tension along the <110> direction, and the periodic arrangement of HCP atom stacking faults serves as the main deformation mechanism. This is because the atomic arrangement on the <110> plane is relatively loose, which tends to cause atomic misalignment. When compressed in different directions, the plastic deformation mechanism is mainly dominated by dislocations and stacking faults. When compressed along the <110> direction, it has a relatively high dislocation density and the maximum yield strength. That should be attributed to the facts below. As the atomic arrangement of the <110> plane itself was not dense originally, compression loading would cause an increasingly tighter arrangement. In such a case, the stress could only be released through dislocations. This research aims to provide a reference for optimizing the processing technology and preparation methods of aluminum–copper alloy materials.