Mixing thermodynamics of TM1-xGdxN (TM=Ti, Zr, Hf) from first principles
The mixing thermodynamics of GdN with TiN, ZrN, and HfN is studied using first-principles methods. We find that while Ti1-xGdxN has a strong preference for phase separation due to the large lattice mismatch, Zr1-xGdxN and Hf1-xGdxN readily mix, possibly in the form of ordered compounds. In particular, ZrGdN2 is predicted to order in a rocksalt counterpart to the L1(1) structure at temperatures bel
