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Ab initio predictions of structure and physical properties of the Zr(2)GaC and Hf(2)GaC MAX phases under pressure
The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr(2)GaC and Hf(2)GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing phases, elastic constants, and phonon calculations revealed t...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865039/ https://www.ncbi.nlm.nih.gov/pubmed/33547329 http://dx.doi.org/10.1038/s41598-021-82402-1 |