Abstract
In this work, we have systematically studied the structural stability, elastic anisotropy, and thermodynamic properties of TM5Si3C (TM = Cr, Mo, and W) using first-principles calculations. The optimized lattice constants and elastic constants of Mo5Si3C are in an excellent agreement with the available experimental data. The elastic anisotropy of TM5Si3C were illustrated by elastic anisotropy index, three-dimension (3D) surface structure and two-dimension (2D) projection, and the results show that the order of elastic anisotropy is W5Si3C > Mo5Si3C > Cr5Si3C. In addition, the hardness, Debye temperature, sound velocity and Grüneisen constant are determined by the elastic constants. The thermal conductivity of TM5Si3C (TM = Cr, Mo and W) was calculated in detail using the Clark model. Finally, the thermodynamic properties were discussed.
Sign-in/Register to access full text options 
Free) 
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 call
