Mechanical and Directional Tensile Properties of Ti2AlC and Ti2AlN Using First-principles Calculations
Vol. 57, No. 6, pp. 376-384,
Dec. 2020
10.12772/TSE.2020.57.376
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Abstract
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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