Mechanical and Directional Tensile Properties of Ti2AlC and Ti2AlN Using First-principles Calculations

We investigated the elastic and mechanical properties of Ti2AlC and Ti2AlN MAX phase using first principles assessments. Particularly, we focused on effects of carbon and nitrogen vacancies. To elucidate the effect, we obtained not only elastic and mechanical properties of perfect Ti2AlC and Ti2AlN phases but also the vacancy contained models. The elastic properties of Ti2AlN showed higher values than that of the Ti2AlC mainly due to relatively stable electronic bond formed between titanium and nitrogen atoms. In addition, carbon and nitrogen affected M-X covalent bond as well as M-A metallic bond. The carbon and nitrogen vacancies increased lattice parameters in normal to M-X plane direction. In contrast, lattice parameter in M-X plane direction was decreased. This implied that the vacancies influenced both M-X and M-A bonds. As a result, the elastic and mechanical properties were varied, and (100), (010) shear plane elastic anisotropy was increased with formation of carbon and nitrogen vacancy.

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Mechanical and Directional Tensile Properties of Ti2AlC and Ti2AlN Using First-principles Calculations

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