Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases

M. DÃ­az-Choque; C. F. Schuch; L. T. F. Eleno

paper

Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases

arXiv:2605.26868

Abstract

This study utilizes Density Functional Theory (DFT) to investigate the thermodynamic stability, elastic anisotropy, and electronic properties of C14 and C15 Laves phases within the Cr--Hf--Nb system. Both formation enthalpies and comprehensive elastic property analyses confirm the energetic and mechanical stability of the C14 (HfNb $_{2}$ , HfCr $_{2}$ , NbCr $_{2}$ ) and C15 (HfCr $_{2}$ , NbCr $_{2}$ ) phases. Furthermore, the evaluation of elastic anisotropy reveals a descending order of HfCr $_{2}$ > NbCr $_{2}$ > HfNb $_{2}$ for the C14 phase, contrasting with NbCr $_{2}$ > HfNb $_{2}$ > HfCr $_{2}$ for the C15 phase. Finally, electronic structure and COHP analyses indicate that strong anti-bonding behavior near the Fermi level within the XM $_{2}$ M--M bonds acts as a primary destabilization mechanism for both of these Laves phases.