Axis thermal expansion switching in transition-metal zirconides TrZr2 by tuning the c/a ratio

Abstract

This study examines the temperature-dependent evolution of the lattice constants for various CuAl2-type compounds, including NiZr2, (Co,Rh,Ir)Zr2, (Fe,Co,Rh,Ir)Zr2, and (Co,Ni,Cu,Rh,Ir)Zr2, in the pursuit of negative or zero thermal expansion. Results reveal that NiZr2 has a positive thermal expansion, while the other compounds exhibit uniaxial negative thermal expansion along the c-axis contraction. The study suggests that the c-axis thermal expansion can be controlled by manipulating the c/a ratio through Tr-site substitution, providing a design principle for achieving negative thermal expansion of the c-axis and potentially zero thermal expansion in a single compound in TrZr2 compounds.