Affiliation:
1. School of Chemistry and Materials Science Ludong University Yantai 264025 P. R. China
2. Yantai Zhongke Research Institute of Advanced Materials and Green Chemical Engineering Yantai 264006 P. R. China
3. Shanghai Marine Equipment Research Institute Shanghai 200031 P.R. China
4. State Key Laboratory of Solid Lubrication Lanzhou Institute of Chemical Physics Chinese Academy of Sciences Lanzhou 730000 P. R. China
5. Shangdong Laboratory of Yantai Advanced Materials and Green Manufacture Yantai 264006 P. R. China
6. Qingdao Center of Resource Chemistry & New Materials Qingdao 266100 P.R. China
Abstract
AbstractThis study employs first‐principles calculations to investigate the structural stability, electronic properties, and elastic properties of Co‐, Ni‐, Cu‐, and Mo‐doped β‐Si3N4. After optimizing the structure of each doped system, it can be determined that all systems are stable structures, as evidenced by the binding energy and forming energy. Then, the electronic properties of the doped systems are analyzed using the energy band and density of states. The findings reveal that the introduction of Co, Ni, and, Cu, reduces the energy bandgap compared to pure Si3N4. More notably, the doping of Mo eliminates the bandgap and results in strong metallicity in the doped systems. Moreover, all doped systems display magnetic moments. Finally, the investigation of elastic properties shows that all doped structures are ductile. The doping of Co, Ni, Cu, and Mo metals improves the toughness of Si3N4. In addition, the doping change of Co is the most obvious. These findings provide a theoretical foundation for future research on the preparation of ductile Si3N4 ceramics.
Funder
Natural Science Foundation of Shandong Province
National Key Research and Development Program of China
National Natural Science Foundation of China
Subject
Multidisciplinary,Modeling and Simulation,Numerical Analysis,Statistics and Probability