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First-principles study of oxygen incorporation and migration mechanisms in Ti2AlC

Published online by Cambridge University Press:  31 January 2011

Ting Liao ,
Jingyang Wang ,
Meishuan Li  and
Yanchun Zhou
Ting Liao
Affiliation:
High-Performance Ceramic Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; and Graduate School of Chinese Academy of Sciences, Beijing 100039, China
Jingyang Wang*
Affiliation:
High-Performance Ceramic Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China; and Graduate School of Chinese Academy of Sciences, Beijing 100039, China
Yanchun Zhou
Affiliation:
High-Performance Ceramic Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China
*
a) Address all correspondence to this author. e-mail: jywang@imr.ac.cn
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Abstract

We performed density-functional calculations of oxygen incorporation and diffusion in layered Ti2AlC for a range of intrinsic- and impurity-element chemical potentials. In view of the thermal equilibrium coexistence between oxygen-dissolved Ti2AlC and the oxide scale, a thermodynamic scheme is presented that allows the comparison of the relative stability of oxygen defects in different exterior environments. The calculations show that the oxygen atom favors substitution on carbon lattice sites (OC) under oxygen-lean conditions and high temperatures, whereas the occurrence of an oxygen interstitial in the aluminum atomic layer (IO-tri) becomes more preferential in an oxygen-rich atmosphere and low temperatures. Interstitial oxygen (IO-tri) diffusion via a metastable interstitial site (IO-oct) has a comparatively low migration energy. The substitutional oxygen defect (OC) diffuses by exchanging with neighboring carbon vacancy, which needs a relatively high diffusion barrier.

Keywords

DefectsDiffusionSimulation
Type
Articles
Information
Journal of Materials Research , Volume 24 , Issue 10 , October 2009 , pp. 3190 - 3196
Copyright
Copyright © Materials Research Society 2009

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