Abstract
The first-principles calculations are employed herein to predict the electronic, elastic, and thermal properties, fracture toughness, and damage tolerance of TM5Si3B (TM = V and Nb) MAB phases. According to formation enthalpy, phonon dispersion and single-crystal elastic constants, V5Si3B and Nb5Si3B are thermodynamically, dynamically, and mechanically stable. Pugh's ratio, Cauchy pressure, hardness, fracture toughness, and elastic anisotropic indexes are calculated, and V5Si3B and Nb5Si3B are brittle, tolerant to damage, and elastic anisotropic. The possible cleavage plane and slip systems are the (0001) plane and < 11¯00 > |{112¯0} and < 112¯0 > |{0001}, respectively, which is determined by the strong TMII-Si, TM-B, and TMI-Si bonds parallel to the (0001) plane. Finally, lattice thermal conductivity, minimum lattice thermal conductivity, and dependence of heat capacity on temperature are predicted.
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 callMore From: International Journal of Refractory Metals and Hard Materials
Disclaimer: 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.
