Ab initio modeling of the formation and migration of monovacancies in Ti2AlC

Liao, Ting, Wang, Jingyang and Zhou, Yanchun (2008) Ab initio modeling of the formation and migration of monovacancies in Ti2AlC. Scripta Materialia, 59 8: 854-857.


Author Liao, Ting
Wang, Jingyang
Zhou, Yanchun
Title Ab initio modeling of the formation and migration of monovacancies in Ti2AlC
Journal name Scripta Materialia   Check publisher's open access policy
ISSN 1359-6462
Publication date 2008-09
Sub-type Article (original research)
DOI 10.1016/j.scriptamat.2008.06.044
Volume 59
Issue 8
Start page 854
End page 857
Total pages 4
Place of publication United Kingdom, United States
Publisher Pergamon
Collection year 2009
Language eng
Formatted abstract 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, VTi has the highest formation energy at all possible conditions. The intrinsic migration energies of various vacancies are determined to be in the sequence Em(VAl) < Em(VTi) < Em(VC). © 2008 Acta Materialia Inc.
Keyword Engineering uncontrolled terms
Ab initio calculations
Ab initio modelling
Monovacancies
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Tue, 22 Mar 2011, 19:50:42 EST by Dr Ting Liao on behalf of Aust Institute for Bioengineering & Nanotechnology