Computational alloy design, synthesis, and characterization of WMoNbVCr x refractory high entropy alloy prepared by vacuum arc melting

Abstract

Prior investigations have demonstrated enhanced mechanical properties, such as hardness and wear resistance, through high-entropy alloy designs that contain refractory metals. We propose the WMoNbVCr x alloy phase space as a single-phase BCC-structured, hard, and refractory high-entropy alloy for the first time. The WMoNbVCr x alloy (x = 0, 0.25, 0.5, 0.75, and 1) system is investigated computationally through CALPHAD and DFT for the equimolar and non-equimolar compositional phase spaces and synthesized through vacuum arc melting. The DFT calculations demonstrated the excellence of specific non-equimolar compositional spaces. It was found that stoichiometries rich in W and poor in V are exceptionally hard, while those rich in V and poor in W demonstrate unprecedented toughness, as determined by the ductility descriptor (Pugh 's Ratio). The computational analysis shows the significance of microstructures that contain both (W-rich and W-poor) solid solution, where a synergy between hardness and toughness is created. Our experimental synthesis using vacuum arc melting demonstrated the possibility of successfully producing these alloys with W-rich (dendritic) and Wpoor (interdendritic) solid solution regions, starting from elemental powders. The introduction of chromium (Cr) resulted in enhanced microhardness and wear resistance. The peak microhardness was attained when 0.5 moles of Cr were added, reaching 7.03 +/- 0.24 GPa, accompanied by the least wear volume loss. The produced alloys were found to align with the computationally predicted-designed alloys in terms of the hardness and Young 's modulus trends that they follow. This comprehensive investigation underscores the synergistic application of CALPHAD and DFT techniques in the tailored design of novel high-entropy alloys, explaining their synthesis, structural correspondence, and the pivotal role of Cr in enhancing the mechanical properties of these alloys.