Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases
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| Format: | Preprint |
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2026
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| _version_ | 1866916049511776256 |
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| author | Díaz-Choque, M. Schuch, C. F. Eleno, L. T. F. |
| author_facet | Díaz-Choque, M. Schuch, C. F. Eleno, L. T. F. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_26868 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases Díaz-Choque, M. Schuch, C. F. Eleno, L. T. F. Materials Science 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. |
| title | Electronic properties governing the phase stability and elastic anisotropy of C14 and C15 Cr-Hf-Nb Laves phases |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.26868 |