Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases
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 (HfNb2, HfCr2, NbCr2) and C15 (HfCr2, NbCr2) phases. Furthermore, the evaluation of elastic anisotropy reveals a descending order of HfCr2 > NbCr2 > HfNb2 for the C14 phase, contrasting with NbCr2 > HfNb2 > HfCr2 for the C15 phase. Finally, electronic structure and COHP analyses indicate that strong anti-bonding behavior near the Fermi level within the XM2 M--M bonds acts as a primary destabilization mechanism for both of these Laves phases.
Turn this paper into a full lesson
ArcXiv compiles a staged curriculum from this paper: 8-12 lessons across beginner → advanced, synthesised section guides, visuals, flashcards, a quiz, exercises, and on-demand deep dives per section. Grounded in the abstract, never invented.