Computationally-Guided, Combinatorial Synthesis of New, Stable Ternary Nitrides

Among emerging materials for realizing new permanent magnets, ternary nitrides are promising candidates yet remain largely underexplored. Herein, we utilize a computationally-guided approach toward realizing new, stable ternary nitrides and identifying synthetic routes for accessing new materials which have a particularly complex phase space. Guided by computational phase diagrams, we employed sequential combinatorial sputter synthesis and aminolysis annealing to synthesize three emerging nitride materials - Hf₄Ti₂N, Ti₄Co₂N, and Nb₅Ge₃N. To probe the interplay between structure and property, we investigate chemical composition and crystal structure via X-ray diffraction and X-ray fluorescence spectroscopy as well as the magnetic properties via magnetometry. We discuss these results in the context of high-throughput, computationally-guided materials discovery for applications in magnetism and energy conversion.