Theoretical Predication of the Synthesis of ReNCl

摘要

Using the idea of Materials Genome Initiative (MGI) for reference, by means of the First-principle calculation method, according to the known MNCl (M = Zr, Hf) structure to build model, we systematically calculated and analysised the binding energy and reaction energy of two phases of lanthanon replaced ReNCl compounds. Finally, we established the mathematical model, predicted the synthesis of ReNCl theoretically.