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首页> 外文期刊>Philosophical magazine, B. Physics of condensed matter, electronic, optical, and magnetic properties >Atomic structure of a complex defect configuration in synthetic diamond: a fivefold twin centre connected to two high-order grain boundaries
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Atomic structure of a complex defect configuration in synthetic diamond: a fivefold twin centre connected to two high-order grain boundaries

机译:合成钻石中复杂缺陷构造的原子结构:连接到两个高阶晶界的五重孪晶中心

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Elucidation of a complex defect configuration arising from the interaction between eight first-order twin boundaries in a diamond thin film prepared by chemical vapour deposition on a silicon substrate is reported. The defect hits been identified by ultrahigh-resolution electron microscopy at 0.12nm resolution. It is shown to consist of a nearly perfect fivefold twin centre closely connected to two small portions of original Sigma = 9, {122} and Sigma = 27, {255} grain boundaries (GBs). Extensive image simulation has been used to deduce the detailed core structure and to propose a plausible three-dimensional atomic-scale model, which contains no dangling bonds. The observed a bond stretching and bond bending are found to be remarkably consistent with recent ab initio calculations of minimum-energy configurations for related defect structures in diamond and in silicon carbide. Moreover, the core structure of the two particular GBs, which consists of alternating columns of five- and seven-membered rings of carbon atoms, is perfectly consistent with the structures at present known to be the most stable forms of such second-order and third-order GBs in diamond and cubic diamond materials. [References: 85]
机译:据报道,由于在硅衬底上通过化学气相沉积制备的金刚石薄膜中的八个一级孪生晶界之间相互作用,导致了复杂的缺陷构型的阐明。通过超高分辨率电子显微镜以0.12nm的分辨率识别出缺陷。它由几乎完美的五重孪晶中心组成,该中心紧密连接到原始Sigma = 9,{122}和Sigma = 27,{255}的两个小部分晶界(GB)。广泛的图像模拟已被用来推导详细的核心结构,并提出了一个合理的三维原子尺度模型,该模型不包含悬空键。发现观察到的键拉伸和键弯曲与金刚石和碳化硅中相关缺陷结构的最小能量构型的最近从头算的计算非常一致。此外,这两个特定GB的核心结构由碳原子五元和七元环的交替列组成,与目前已知的这种二阶和三阶最稳定形式的结构完全一致。金刚石和立方金刚石材料中的有序GB。 [参考:85]

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