Computational and experimental investigation of a new non equiatomic FCC single-phase Cr15Cu5Fe20Mn25Ni35 high-entropy alloy

The structural, mechanical, and thermal properties of a new non-equiatomic face-centered cubic (FCC) structured high entropy alloy (HEA) were examined computationally using density functional theory (DFT) calculations and validated experimentally. To identify potential single phase HEA candidates, the composition space of the CrCuFeMnNi alloy system, including 1451 alloys, was investigated using the CALculation of PHAse Diagrams (CALPHAD) method and Thermo-Calc software. The CALPHAD approach successfully predicted an FCC single-phase Cr15Cu5Fe20Mn25Ni35 alloy. Elastic constants and thermal properties of the Cr15Cu5Fe20Mn25Ni35 HEA were determined through DFT calculations using a 100-atom supercell. To validate the DFT calculations, HEA samples were prepared by the arc melting technique, and X-ray diffraction (XRD) analysis confirmed a single-phase FCC structure.The DFT calculated elastic constants values satisfied the Born stability conditions for stability of a cubic crystal structure. Pugh's theory indicated that this alloy exhibits ductility and metallic behavior due to its B/G ratio exceeding 1.75 and positive Cauchy pressure. Additionally, Poisson's ratio exceeded 0.26, further confirming its ductile nature. Experimental tests confirmed these findings by measuring bulk modulus, shear modulus, Young's modulus, and Poisson's ratio. The calculated CV values showed good agreement with experimental data at different temperatures. The linear coefficient of thermal expansion increased rapidly at lower temperatures before becoming linear. Both XRD as well as DFT calculations yielded similar lattice constant results for this HEA. These findings provide insights into various properties of the Cr15Cu5Fe20Mn25Ni35 HEA, including its structural stability, mechanical behavior and thermal characteristics.