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Abstract By means of the first-principles calculations, the lattice parameters, electronic structures, phonon dispersions, and mechanical properties of the rare earth metal borocarbide YB 2 C have been theoretically investigated.… Click to show full abstract
Abstract By means of the first-principles calculations, the lattice parameters, electronic structures, phonon dispersions, and mechanical properties of the rare earth metal borocarbide YB 2 C have been theoretically investigated. The dynamically stability of the layered tetragonal YB 2 C has been evidenced based on the frozen phonon method. We have found that the covalent bonding between B-2 p , C-2 p and Y-5 d orbitals are responsible for the strong interlayer interactions based on the calculated electronic structures and ELF images. The estimated hardness of P 4 2 / mbc -YB 2 C is around 23.46 GPa which is comparable with the well-known ultra-incompressible oP 6-OsB 2 . Additionally, the analysis of the ideal shear and tensile strength of YB 2 C reveals the importance of covalent bonds between Y and B/C layer which help to enhance the resistance under deformation.
Journal Title: Journal of Alloys and Compounds
Year Published: 2017
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