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The Rise of 212 MAX Phase Borides: DFT Insights into the Physical Properties of Ti(2)PB(2), Zr(2)PbB(2), and Nb(2)AB(2) [A = P, S] for Thermomechanical Applications
[Image: see text] In this article, ab initio calculations of unexplored Ti(2)PB(2), Zr(2)PbB(2), and Nb(2)AB(2) [A = P, S] were performed wherein Ti(2)PB(2) along with its 211 boride phase Ti(2)PB was predicted for the first time. The stability was confirmed by calculating the formation energy, phon...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9835788/ https://www.ncbi.nlm.nih.gov/pubmed/36643448 http://dx.doi.org/10.1021/acsomega.2c06331 |