Journal
SCRIPTA MATERIALIA
Volume 58, Issue 3, Pages 227-230Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2007.09.048
Keywords
phase stability; Ti2AlC; diffusion; vacancy; first-principles
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Ti2AlC was predicted to bear Al-vacancy down to a sub-stoichiometry of Ti2Al0.5C. The phase instability beyond a critical Al content was attributed to occupation of the Ti-Al anti-bonding orbital, which reduces the coupling strength between Ti2C slab and Al atomic plane. The migration energy barrier of Al self-diffusion along the (0001) plane was low, 0.83 eV, resulting in rapid out-diffusion of Al during oxidation and decomposition of Ti2AlC at high temperatures. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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