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- W1617759855 abstract "A comprehensive computational study of elastic properties of cementite (Fe3C) and its alloyed counterparts (M3C (M = Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ni, Si, Ta, Ti, V, W, Zr, Cr2FeC and CrFe2C) having the crystal structure of Fe3C is carried out employing electronic density-functional theory (DFT), all-electron PAW pseudopotentials and the generalized gradient approximation for the exchange-correlation energy (GGA). Specifically, as a part of our systematic study of cohesive properties of solids and in the spirit of materials genome, following properties are calculated: (i) single-crystal elastic constants, Cij, of above M3Cs; (ii) anisotropies of bulk, Young’s and shear moduli, and Poisson’s ratio based on calculated Cijs, demonstrating their extreme anisotropies; (iii) isotropic (polycrystalline) elastic moduli (bulk, shear, Young’s moduli and Poisson’s ratio) of M3Cs by homogenization of calculated Cijs; and (iv) acoustic Debye temperature, θD, of M3Cs based on calculated Cijs. We provide a critica..." @default.
- W1617759855 created "2016-06-24" @default.
- W1617759855 creator A5004805647 @default.
- W1617759855 date "2015-08-01" @default.
- W1617759855 modified "2023-10-14" @default.
- W1617759855 title "A first-principles study of cementite (Fe<sub>3</sub>C) and its alloyed counterparts: Elastic constants, elastic anisotropies, and isotropic elastic moduli" @default.
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- W1617759855 doi "https://doi.org/10.1063/1.4928208" @default.
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