Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds

In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed an initio Full-Potential Linearized Augmented Plant Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsGl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable and the reason for its absence from the phase diagram is discussed. (c) 2006 Elsevier Ltd. All rights reserved