Ab initio modeling of the formation and migration of monovacancies in Ti2AlC
文献类型：期刊论文
| 作者 | T. Liao ; J. Y. Wang ; Y. C. Zhou |
| 刊名 | Scripta Materialia
 |
| 出版日期 | 2008 |
| 卷号 | 59期号:8页码:854-857 |
| 关键词 | vacancy first principles diffusion ceramic chemical potential microstructural characterization defects 1st-principles energetics solids gaas |
| ISSN号 | 1359-6462 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32925]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：金属研究所
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