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

Abstract

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. The studies done so far have proven that MAX phase materials are indeed a promising class of materials in a wide range of applications. However, in spite of this 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 considered in this study are potential candidates in various industrial applications requiring hard materials