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Mechanical and lattice dynamical properties of the Re 2 C compound
Author(s) -
Ozisik Haci,
Deligoz Engin,
Colakoglu Kemal,
Surucu Gokhan
Publication year - 2010
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201004397
Subject(s) - bulk modulus , debye model , shear modulus , lattice constant , density functional theory , condensed matter physics , modulus , lattice (music) , poisson's ratio , materials science , density of states , young's modulus , thermodynamics , poisson distribution , physics , chemistry , computational chemistry , quantum mechanics , mathematics , composite material , statistics , diffraction , acoustics
In this work, density functional theory calculations on the structural, mechanical, and lattice dynamical properties of Re 2 C within ReB 2 ‐type structure are reported. The generalized gradient approximation has been used for modeling exchange–correlation effects. We have predicted the lattice constants, bulk modulus, bond distances, elastic constants, shear modulus, Young's modulus, Poisson's ratio, hardness, Debye temperature, and sound velocities of this compound. Furthermore, the band structure, phonon dispersion curves and corresponding density of states are computed. The obtained results are in good agreement with the available experimental and other theoretical data. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)