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Pressure‐induced incompressibility and point singularity of mechanical properties of TaC in NiAs‐type structure
Author(s) -
Yang Jun,
Gao Faming
Publication year - 2012
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.201105556
Subject(s) - shear modulus , bulk modulus , debye model , modulus , thermodynamics , type (biology) , diamond , materials science , condensed matter physics , chemistry , composite material , physics , geology , paleontology
The structural and elastic properties of TaC in NiAs‐type structure under high pressure have been investigated using first principles calculations based on density functional theory. Results indicate that the incompressibility along the c ‐axis of TaC exceeds that of diamond under higher pressure. Particularly, an interesting point singularity exists in its mechanical properties as the pressure increases from 20 GPa to 40 GPa. The minimal shear modulus, Young's modulus, Debye temperature, and maximum Poisson ratio of TaC are simultaneously obtained at 28 GPa. The calculations of hardness indicate that the NiAs‐type TaC crystal possesses excellent mechanical properties. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)