Ab initio predictions of structure and physical properties of the Zr2GaC and Hf2GaC MAX phases under pressure
Abstract The electronic structure, structural stability, mechanical, phonon, and optical properties of Zr2GaC and Hf2GaC MAX phases have been investigated under high pressure using first-principles calculations. Formation enthalpy of competing phases, elastic constants, and phonon calculations revea...
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| Main Authors: | , , , |
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| Format: | article |
| Language: | EN |
| Published: |
Nature Portfolio
2021
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| Subjects: | |
| Online Access: | https://doaj.org/article/48d4426d24ed4179a9d53d04eb6774f8 |
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