Tunable lattice distortion in MgCoNiCuZnO5 entropy-stabilized oxide

Lattice distortion in high-entropy alloys is postulated to have major effects on their thermophysical properties. There are limited studies that have looked at the effect of lattice distortion on entropy-stabilized oxides. In this study, lattice distortion in the entropy-stabilized oxide, MgCoNiCuZnO5, is explored as a function of temperature. This work uses molecular dynamics (MD) to identify the explicit distances that each atom and atom type distorts from its parent rocksalt crystal structure. Our goal in this work is to understand how the manipulation of the interatomic potential parameters used to define the structure can effectively change the lattice distortion in this system. The results show that lattice distortion increases with temperature and that it can be increased or decreased by changing the atomic composition, the equiatomic ratio, or by judiciously replacing some atoms with alternative elements. Such optimization can potentially modify thermophysical properties of the alloy.