제1원리 계산을 이용한 Ti2AlC, Ti2AlN의 기계적 강도 및 방향별 인장특성 연구
57권 6호, pp. 376-384,
12월 2020
10.12772/TSE.2020.57.376
PDF
요약
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.
통계
2022년 11월부터 누적 집계
동일한 세션일 때 여러 번 접속해도 한 번만 카운트됩니다. 그래프 위에 마우스를 올리면 자세한 수치를 확인하실 수 있습니다.
