Prediction of Thermodynamically Stable Compounds of the Sc?NSystem under High Pressure

摘要

Materials under high pressure often exhibit unusual physical andchemical behaviors. We investigated the Sc?N system under high pressure in therange of 0?110 GPa using variable-composition methodology implemented inUniversal Structure Predictor: Evolutionary Xtallograpgy (USPEX) in conjunction with Vienna Ab Initio Simulation Package (VASP). The calculation ledto prediction of new thermodynamically stable compounds, Sc4N3, Sc8N7, ScN3,and ScN5, and also phase transition of ScN5 from triclinic to monoclinic at 104GPa. These results are important to understand the structure of Sc?Ncompounds under high pressure and their elastic and electronic properties.