DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings
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arXiv
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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866908562946523136 |
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| author | Tanim, M. I. A. Talukder, C. Saif, S. S. Adnan, Labib H. K. Jahan, N. Hossain, M. M. Uddin, M. M. Ali, M. A. |
| author_facet | Tanim, M. I. A. Talukder, C. Saif, S. S. Adnan, Labib H. K. Jahan, N. Hossain, M. M. Uddin, M. M. Ali, M. A. |
| contents | The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature applications. In this research, three novel o-MAX phases, Mo2A2AlC3 (A = Zr, Nb, Ta), have been newly explored, and their structural geometry, electronic properties, mechanical behavior, thermodynamic characters, and optical response have been comprehensively investigated employing density functional theory (DFT) for the first time. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_23545 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings Tanim, M. I. A. Talukder, C. Saif, S. S. Adnan, Labib H. K. Jahan, N. Hossain, M. M. Uddin, M. M. Ali, M. A. Materials Science The incorporation of o-MAX phases, characterized by out-of-plane atomic arrangements, provides valuable extensions to the MAX phase family, driven by their superior thermomechanical properties, which are suitable for high-temperature applications. In this research, three novel o-MAX phases, Mo2A2AlC3 (A = Zr, Nb, Ta), have been newly explored, and their structural geometry, electronic properties, mechanical behavior, thermodynamic characters, and optical response have been comprehensively investigated employing density functional theory (DFT) for the first time. |
| title | DFT prediction of new o-MAX phases: Mo2A2AlC3 (A = Zr, Nb, Ta) for next-generation thermal barrier coatings |
| topic | Materials Science |
| url | https://arxiv.org/abs/2509.23545 |