Experimental and DFT Investigations of AlNbTiVZr High Entropy Alloys with Excellent Mechanical Properties

This study investigated the microstructure and mechanical properties of AlNbTiVZr series high-entropy alloys (HEAs) through both experimental studies and density functional theory calculations. Significant improvements in the microstructures and mechanical properties were achieved for the AlNbTiVZr series HEAs by meticulously adjusting the alloy composition and employing homogenization heat treatment. Notably, the specimen designated as AlNbTiVZr demonstrated excellent mechanical properties including a compressive yield strength of 1162 MPa and a compressive strength of 1783 MPa. After homogenization heat treatment at 1000 °C for 24 h, the AlNbTiVZr alloy exhibits brittle-to-ductile transition. Further atomic-scale theoretical simulations reveal that the decrease of Al content intrinsically enhances the ductility of the alloys, thereby indicating that the mechanical properties of the AlNbTiVZr series HEAs were significantly influenced by the chemical composition. Additionally, specific atomic pair formations were observed to adversely affect the microstructure of the AlNbTiVZr series HEAs, particularly in terms of ductility. These findings provide valuable insights for the design and optimization of light weight HEAs, emphasizing the synergistic adjustment of alloy composition and heat treatment processes to achieve a balance between the strength and ductility.