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• W2070090637 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." @default.
• W2070090637 created "2016-06-24" @default.
• W2070090637 creator A5028695125 @default.
• W2070090637 creator A5085157629 @default.
• W2070090637 date "2013-02-01" @default.
• W2070090637 modified "2023-10-14" @default.
• W2070090637 title "Structural, elastic, and electronic properties of new 211 MAX phase Nb2GeC from first-principles calculations" @default.
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• W2070090637 doi "https://doi.org/10.1016/j.physb.2012.10.036" @default.
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