Computational design of single-phase lightweight high-entropy alloys with enhanced mechanical properties

Abstract

This study centers on the computational analysis and characterization of high-performance lightweight high-entropy alloys (LWHEAs), which display exceptional mechanical properties, making them ideal for energy-efficient structural applications. We applied a high-throughput screening methodology based on thermodynamic principles and identified 40 single-phase body-centered cubic (BCC) LWHEAs from a comprehensive set of 560,000 potential quinary alloy combinations. Subsequently, first-principles calculations and solid-solution strengthening techniques were utilized to predict the elastic and mechanical properties of the screened LWHEAs. It is demonstrated that the valence electron concentration (VEC) significantly impacts various properties of LWHEAs, including structural and elastic attributes. Furthermore, we have quantitatively and qualitatively analyzed the substantial influence of the addition of lightweight elements on the elastic mechanical properties of LWHEAs. Notably, we identified p-d hybridization bonds as crucial determinants for the shear modulus and yield strength of these alloys. Impressively, the developed LWHEAs exhibited enhanced ductility, augmenting their suitability for structural applications. The findings from this investigation provide valuable insights into the design and development of high-performance LWHEAs, assisting researchers in their quest to advance the field of materials science and engineering. The approach implemented in this study not only accelerates the exploration of the vast configuration design space associated with LWHEAs but also promotes the development of innovative solutions for energy efficiency in structural applications.