First-principles study of crystalline Nd–Fe alloys

We report the crystal structure of Nd–Fe alloys as candidates for grain-boundary phases in Nd–Fe–B sintered magnets. We find that the crystal structure of the fluorite Nd–Fe alloys is stable for a wide composition range. We also demonstrate that solid solution of Ga is effective in stabilizing the fluorite crystal structure of Nd–Fe alloys, which is consistent with experimental observations reporting crystalline Nd–Fe alloys at the grain boundaries of Ga-added Nd–Fe–B permanent magnets.