期刊
SCRIPTA MATERIALIA
卷 59, 期 8, 页码 854-857出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.scriptamat.2008.06.044
关键词
vacancy; first principles; diffusion; ceramic; chemical potential
类别
资金
- National Outstanding Young Scientist Foundation
- Natural Sciences Foundation of China [90403027, 50672102]
We performed ab initio calculations for monovacancy formation and migration in Ti2AlC. Carbon and aluminum vacancies have almost equally low formation energies, respectively, at (Ti- and Al-rich) and (Ti- and C-rich) growth conditions, wherein both defects exhibit a high equilibrium concentration and structural tolerance to large off-stoichiometry in Ti2AlC. In contrast, V-Ti has the highest formation energy at all possible conditions. The intrinsic migration energies of various vacancies are determined to be in the sequence E-m(V-Al) < E-m(V-Ti) < E-m(V-C). (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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