Abstract
In this work, first-principles calculations based on density functional theory were employed to explore anisotropies in elastic moduli, sound velocities and thermal conductivities of trigonal TM2C (TM = V, Nb, Ta) carbides. Elastic moduli were obtained according to elastic constants, while Poisson's ratio, sound velocity and Debye temperature were calculated based on elastic moduli and constants. The anisotropy in elastic modulus was investigated using several elastic anisotropy indexes and three-dimensional surface construction and its planar projection. Moreover, the minimum thermal conductivity kmin was evaluated by Clarke's model and Cahill's model. Meanwhile, the anisotropy in kmin was also discussed. The results indicated that TM2C carbides are mechanically stable and ductile, and the intrinsic ductility is in a sequence of Nb2C > V2C > Ta2C. Both the sequences of anisotropy in elastic modulus and in kmin are V2C > Nb2C > Ta2C.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
