Structure and stability of transition metal nitride interfaces from first-principles: AlN/VN, AlN/TiN, and VN/TiN

► First-principle calculation of the formation and interface energy for the growth of AlN on VN and TiN, and for VN on TiN. ► Role and magnitude of the interaction between the growth surface and the interface with substrate, as determined from first-principle calculations. ► Theoretical critical thickness for the growth of rocksalt AlN on VN and on TiN, and phase transformation into the stable wurtzite structure.