Data for: Suggesting the high-pressure route to metastable high entropy alloys with ultra-large lattice distortions

J. Appl. Phys. 136, 045903 (2024) https://doi.org/10.1063/5.0215928

Boburjon Mukhamedov¹ and Björn Alling¹

Abstract: One of the key features of high entropy alloys is their severe local lattice distortions, which can lead to beneficial and unusual combination of mechanical properties. Most reported HEAs are made of size- and chemically similar elements, but if including a component with a distinct size difference was possible, further increase of the distortions could be foreseen. However, such additions have typically been disregarded as such alloys are thought to be unmixable. Here, we predict the possibility of mixing such large elements into well studied HEA with the help of high or moderate pressure. These new compositions are metastable at ambient conditions but can be stabilized with high pressures and probably quenched to ambient with suitable temperature-pressure protocols. The miscibility of three large elements in two alloy systems has been studied: Mg/Zr addition in CoCrFeMnNi alloy; and Pb addition in MoNbTaTiV alloy. We predict that some of the promising candidates can be thermodynamically stabilized at 15-20 GPa, or at even lower pressure at elevated temperature. If synthesized and quenched to ambient conditions, these metastable HEAs would possess ultra-large lattice distortions.