Abstract
In this work, we use first-principles calculations to predict the structural electronic, elastic, and thermal properties of TM5Si3C (TM = Ti, Cr, Y) carbides. The calculated formation enthalpies, phonon dispersions, and single-crystal elastic constants reveal that Ti5Si3C, Cr5Si3C, and Y5Si3C are thermodynamically, dynamically, and mechanically stable. Besides, Poisson's ratio, Cauchy pressure, hardness, fracture toughness, and elastic anisotropic indexes were calculated. The results indicate that Ti5Si3C is brittle, while Cr5Si3C and Y5Si3C are ductile. The anisotropy of elastic modulus and thermal conductivity is characterized by anisotropy index, three-dimensional surface construction, and two-dimensional plane projection. The anisotropic elastic modulus and thermal conductivity sequence are Y5Si3C > Cr5Si3C > Ti5Si3C. Finally, the sound velocities, Debye temperatures, and anisotropies were also discussed.
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.
