Atomic-Scale Modeling of the Dynamics of Titanium Oxidation
文献类型：期刊论文
| 作者 | L. G. Zhu ; Q. M. Hu ; R. Yang ; G. J. Ackland |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2012 |
| 卷号 | 116期号:45页码:24201-24205 |
| 关键词 | total-energy calculations wave basis-set thermal-oxidation films metals microscopy ti2o3 tio2 |
| ISSN号 | 1932-7447 |
| 中文摘要 | We present a model for the oxidation of titanium combining nonequilibrium statistical mechanics and density functional theory (DFT). Using this model, we found that oxygen is more strongly bound as an interstitial in Ti metal than in the oxide TiO2, the energy difference being similar to 1.6 eV. Therefore, a binary phase structure TiO2/Ti, such as the commonly observed oxide scale that protects titanium alloy against corrosion, is thermodynamically unstable. Likewise, various DFT functionals all showed that several TiO2-x compounds have lower energies than the weighted average energy of Ti and TiO2. Thus, the scale is a nonequilibrium structure for which diffusion is the controlling process. We found that the barrier for O-vacancy migration in TiO2 is E-rutile = 0.9 eV, much lower than the interface migration barriers (1.0-1.9 eV). We introduce a particle-based diffusion model that captures this feature and explains the long-lived nature of the observed thin oxide layer. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60537]  |
| 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 | L. G. Zhu,Q. M. Hu,R. Yang,et al. Atomic-Scale Modeling of the Dynamics of Titanium Oxidation[J]. Journal of Physical Chemistry C,2012,116(45):24201-24205. |
| APA | L. G. Zhu,Q. M. Hu,R. Yang,&G. J. Ackland.(2012).Atomic-Scale Modeling of the Dynamics of Titanium Oxidation.Journal of Physical Chemistry C,116(45),24201-24205. |
| MLA | L. G. Zhu,et al."Atomic-Scale Modeling of the Dynamics of Titanium Oxidation".Journal of Physical Chemistry C 116.45(2012):24201-24205. |
入库方式： OAI收割
来源：金属研究所
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