DFT prediction of the stability and physical properties of M2GaB (M = Sc, V, Nb, Ta)
This study explored the physical properties of MAX phase borides, M2GaB (M = Sc, V, Nb, Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice constants were obtained by minimizing the total energy. We checked the thermodynamic stability by computing the formatio...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-05-01
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| Series: | Journal of Materials Research and Technology |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785423009729 |