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Structural, elastic, and electronic properties of new 211 MAX phase Nb2GeC from first-principles calculations
- Source :
- Physica B: Condensed Matter. 410:42-48
- Publication Year :
- 2013
- Publisher :
- Elsevier BV, 2013.
-
Abstract
- Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, ♯194) ternary phase Nb2GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb2GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (Cij), bulk modulus (B), compressibility (β), shear modulus (G), Young’s modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb2GeC was discussed using electron density maps and Bader’s charge analysis.
Details
- ISSN :
- 09214526
- Volume :
- 410
- Database :
- OpenAIRE
- Journal :
- Physica B: Condensed Matter
- Accession number :
- edsair.doi...........903d5005009f2ee7fb02ff87f1ad8e87