Mechanical and Elastic Properties of Selected 211 MAX Phases: A Density Functional Theory Study

Abstract

MAX Phases are a class of ternary materials that have continued to play a greater role in the field of materials science due to their unique properties that bridge the gap between metals and ceramics which have uses in a wide range of applications. However, in spite of these progress, there are still a lot of open questions and properties that needs to be understood. The Mechanical and elastic properties of (Nine) MAX phase materials, namely, Ti2AlC, Ti2AlN, Ti2GaC, Ti2GaN, Ti2PbC, Ti2CdC, Ti2SiC, Ti2GeC and Ti2SnC have been investigated using the density functional theory within the generalized gradient approximations as expressed in Quantum Espresso and VASP codes. The values of elastic anisotropy, Young’s modulus, Poisson ratio and shear modulus revealed that the compounds were indeed stable and ductile. Out of all the nine MAX Phase materials, Ti2PbC and Ti2CdC are more stable than the other considered compounds. The findings of this study suggest that the nine MAX phases are potential candidates in various industrial applications requiring hard materials.