College of Science & Engineering
The high demand of permanent magnets for clean energy applications and the geopolitical issues of rare-earth (RE) elements make it a priority to develop RE-free magnets. This group has taken a lead in the study of iron nitride magnets and demonstrated the great potential of Fe16N2. To facilitate the design of Fe-N based RE-free permanent magnets, understanding the electronic structure and magnetic properties of Fe16N2 is important. To this end, the researchers are performing density functional theory (DFT) calculations. With DFT, the intrinsic properties of Fe16N2, as well as the effects of various engineering factors such as strain, doping, and vacancy, can be understood on the atomic level. In addition to the electronic structure calculations, the group also does micromagnetic and Monte-Carlo simulations to design high-performance magnets. The simulations are important to guide the experiment, and help explain some experimental observations.