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Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations
文献类型：期刊论文
| 作者 | NENG LI; RIDWAN SAKIDJA; WAI-YIM CHING |
| 刊名 | JOM
 |
| 出版日期 | 2013 |
| 英文摘要 | We performed an investigation of the initial stage of oxidation onto a relevant Cr2AlC (0001) surface by ab initio calculations. For the most energetically stable Al-terminated Cr2AlC (0001) surface, a detailed model describing the oxygen-surface interaction is developed by exploring the adsorption energetics. Based on the evaluation of the energetics and the structural properties of the atomistic models generated, the results point to an initial stage of the Cr2AlC (0001) surface oxidation with some similarities with those observed in the Al (111) layer. Our findings on the bonding mechanism of single O adsorption atoms of the surface may lead to further alloying strategies to enhance oxidation resistance in a wide range of refractory-metal-based MAX phases. |
| 收录类别 | SCI |
| 原文出处 | http://link.springer.com/article/10.1007%2Fs11837-013-0741-x |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/4377]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | JOM |
| 推荐引用方式 GB/T 7714 | NENG LI,RIDWAN SAKIDJA,WAI-YIM CHING. Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations[J]. JOM,2013. |
| APA | NENG LI,RIDWAN SAKIDJA,&WAI-YIM CHING.(2013).Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations.JOM. |
| MLA | NENG LI,et al."Oxidation of Cr2AlC (0001): Insights from Ab Initio Calculations".JOM (2013). |
入库方式： OAI收割
来源：深圳先进技术研究院
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