Multiprincipal High Entropy Alloys

High-Entropy Alloys exhibit remarkable mechanical and chemical properties due to their complex atomic structures. We used the Special Quasi-Random Structure (SQS) method to model 500-atom face-centered cubic (FCC) structures for NiFeCoCr, NiFeCoCrCu, NiFeCoCrMn, and NiFeCoCrPd, optimizing correlation functions up to the second order nearest neighbor. Among the alloys, NiFeCoCrPd have the most negative objective function, reflecting a more random solid solution, while NiFCoCrCu presented a higher degree of atomic disorder. To explore the mechanical properties of the NiFeCoCr alloy, the elastic constants are found to be C11 = 243.05 GPa, C12=243.06 GPa, and C44=-0.05 GPa and bulk modulus of B=243.10 GPa. These values indicate the alloy’s ductility and potential for high mechanical strength under various conditions. NiFeCoCr alloys also have various applications, such as being used in tungsten heavy alloys, as catalysts for hydrogen evolution (HER), and as high-temperature materials.