✦ LIBER ✦

Energetics of point defects in TiC

✍ Scribed by Denis Music; Daniel P. Riley; Jochen M. Schneider

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 407 KB
Volume: 29
Category: Article
ISSN: 0955-2219
DOI: 10.1016/j.jeurceramsoc.2008.06.027

No coin nor oath required. For personal study only.

✦ Synopsis

Density functional theory was used to evaluate the energetics of point defects in TiC x (x < 1): C vacancies and Al substitution at a C site. Our ambition is to contribute towards understanding the underlying atomic mechanisms enabling the Al intercalation into TiC x and the subsequent formation of Ti 3 AlC 2 . The difference between the energy of formation for an Al substitution at a C site and a bulk C vacancy is 0.224 eV. Furthermore, only 49 meV/vacancy is required to order the existing bulk C vacancies. Surface effects were also considered: the energy of formation for Al on TiC(1 0 0) at a vacant surface C site is smaller by 2.779 eV than in the case of the C surface vacancy, indicating that Al is likely to be incorporated. Based on these energy differences, it is reasonable to assume that Ti 3 AlC 2 is formed by Al surface ingress into TiC x and that vacancy ordering takes place.

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