Strategic lattice manipulation in transition metal nitrides for improved solubility

Abstract

In this study, we propose a new concept for achieving metastable ternary transition metal nitride solid solutions, focusing on face centered cubic (fcc) structured Ti(N,B) as a model system. Combining non-reactive magnetron sputtering with computational analysis, we develop a microalloying strategy to manipulate the metallic sublattice, thereby influencing the solubility of B in the non-metal sublattice. We show that imposed tensile strain on the fcc-TiN lattice facilitates the solubility of B, with a 1.5 % strain enabling the incorporation of ∼28.5 at.% B at the non-metal sublattice. Conversely, compressive strain hinders the formation of the fcc-Ti(N,B) solid solution, highlighting the importance of lattice manipulation in controlling solubility. At the same time, our experimental findings reveal that adding larger atoms, such as Zr, to the metal sublattice enhances the solubility of B in fcc-TiN more effectively (∼2 at.% Zr proves to be sufficient to solute 10 at.% B in the fcc-TiN lattice) than smaller atoms, like Cr or similar-sized Ti atoms. The size effect of the alloying atoms on the B solubility is further supported by radial distribution function analysis, showing lower local lattice distortions for Zr compared to Cr.