Exploring the structural, phonon dynamical, mechanical and thermodynamic properties of TM2AlC(TM=Ti, Zr and Hf) carbides

Prediction of the Structural, Mechanical, and Physical Properties of GaC: As a Potential Third-Generation Semiconductor Material

“…For the hexagonal GaC semiconductor material, it has five elastic constants C ij ( ij = 11, 12, 13, 33, and 44). Therefore, the mechanical stability of hexagonal GaC is estimated by , C 44 > 0 , C 11 > | C 12 | , ( C 11 + 2 C 12 ) C 33 > 2 C 13 · C 13 Here, the bulk modulus ( B ) and shear modulus ( G ) of GaC and GaN are calculated by the Voigt–Reuss–Hill ( VRH ) approach. , The brittle-or-ductile behavior of GaC and GaN is measured by the Pugh rule ( B / G = 1.75) . When B / G ≥ 1.75, the semiconductor material shows ductility and vice versa …”

First-principles study on structural stabilities, mechanical properties, and biaxial strain-induced superconductivity in Janus MoWC monolayer

“…6 Additionally, Ti 2 AlC compound exhibits superior mechanical and thermodynamic properties compared to Zr 2 AlC and Hf 2 AlC, making it a promising material for high-temperature applications. 7 The study was further extended to binary carbides of Nb and C by analyzing the effect of carbon concentration. It was observed that increasing carbon concentration improved mechanical properties and Debye temperature but decreased toughness.…”