| Ab initio modeling of the formation and migration of monovacancies in Ti2AlC | |
| T. Liao; J. Y. Wang; Y. C. Zhou | |
| 2008 | |
| Source Publication | Scripta Materialia
 |
| ISSN | 1359-6462 |
| Volume | 59Issue:8Pages:854-857 |
| 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, 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. |
| description.department | [liao, ting; wang, jingyang; zhou, yanchun] chinese acad sci, high performance ceram div, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [wang, jingyang] chinese acad sci, int ctr mat phys, inst met res, shenyang 110016, peoples r china. [liao, ting] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, high performance ceram div, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china;jywang@imr.ac.cn |
| Keyword | Vacancy First Principles Diffusion Ceramic Chemical Potential Microstructural Characterization Defects 1st-principles Energetics Solids Gaas |
| URL | 查看原文 |
| WOS ID | WOS:000259047100014 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/32925 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | T. Liao,J. Y. Wang,Y. C. Zhou. Ab initio modeling of the formation and migration of monovacancies in Ti2AlC[J]. Scripta Materialia,2008,59(8):854-857. |
| APA | T. Liao,J. Y. Wang,&Y. C. Zhou.(2008).Ab initio modeling of the formation and migration of monovacancies in Ti2AlC.Scripta Materialia,59(8),854-857. |
| MLA | T. Liao,et al."Ab initio modeling of the formation and migration of monovacancies in Ti2AlC".Scripta Materialia 59.8(2008):854-857. |
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