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题名: Origin of the abnormal diffusion of transition metal atoms in rutile
作者: Zhu, Linggang;  Ackland, Graeme;  Hu, Qing-Miao;  Zhou, Jian;  Sun, Zhimei
通讯作者: Sun, ZM (reprint author), Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China.;  Sun, ZM (reprint author), Beihang Univ, Int Res Inst Multidisciplinary Sci, Ctr Integrated Computat Mat Engn, Beijing 100191, Peoples R China.
发表日期: 2017-6-1
学科主题: Physics, Condensed Matter
摘要: Diffusion of dopant in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well understood. Here, rutile is studied by using first-principles calculations, in order to unravel the microscopic origins of the diverse diffusion behaviors for different doping elements. Anomalous diffusion behavior in the open channel along the [001] direction is found: larger atoms including Sc and Zr have lower energy barrier for diffusion via interstitial mechanism, apparently contradicting their known slow diffusion rate. To resolve this, we present an alternate model for the overall diffusion rate of the large-size dopants in rutile, showing that parallel to the [001] channel, it is limited by the formation of the interstitial states, whereas in the direction perpendicular to [001], it proceeds via a kick-out mechanism. By contrast, Co and Ni prefer to stay in the interstitial site of rutile, and have conventional diffusion with a very small migration barrier in the [001] channel. This leads to highly anisotropic and fast diffusion. The diffusion mechanisms found in the present study can explain the diffusion data measured by experiments.
资助者: National Natural Science Foundation of China [51401009, 61274005]; National Natural Science Foundation for Distinguished Young Scientists of China [51225205]; EPSRC [K01465X]; Royal Society Wolfson award; China MoST [2016YFB0701301]
英文摘要: Diffusion of dopant in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well understood. Here, rutile is studied by using first-principles calculations, in order to unravel the microscopic origins of the diverse diffusion behaviors for different doping elements. Anomalous diffusion behavior in the open channel along the [001] direction is found: larger atoms including Sc and Zr have lower energy barrier for diffusion via interstitial mechanism, apparently contradicting their known slow diffusion rate. To resolve this, we present an alternate model for the overall diffusion rate of the large-size dopants in rutile, showing that parallel to the [001] channel, it is limited by the formation of the interstitial states, whereas in the direction perpendicular to [001], it proceeds via a kick-out mechanism. By contrast, Co and Ni prefer to stay in the interstitial site of rutile, and have conventional diffusion with a very small migration barrier in the [001] channel. This leads to highly anisotropic and fast diffusion. The diffusion mechanisms found in the present study can explain the diffusion data measured by experiments.
部门归属: [Zhu, Linggang;  Zhou, Jian;  Sun, Zhimei] Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China;  [Zhu, Linggang;  Sun, Zhimei] Beihang Univ, Int Res Inst Multidisciplinary Sci, Ctr Integrated Computat Mat Engn, Beijing 100191, Peoples R China;  [Ackland, Graeme] Univ Edinburgh, Sch Phys & Astron, Edinburgh EH9 3JZ, Midlothian, Scotland;  [Hu, Qing-Miao] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
刊名: AMER PHYSICAL SOC
收录类别: SCI
内容类型: 期刊论文
URI标识: http://ir.imr.ac.cn/handle/321006/79183
ISSN号: 2469-9950
语种: 英语
Appears in Collections:中国科学院金属研究所_期刊论文

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Recommended Citation:
Zhu, Linggang,Ackland, Graeme,Hu, Qing-Miao,et al. Origin Of The Abnormal Diffusion Of Transition Metal Atoms In Rutile[J]. Amer Physical Soc,2017,95(24):-.

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