Theoretical ELNES spectra of Si-K, Si-L, N-K, and O-K edges of an intergranular glassy film model in β-Si3N4
Theoretical ELNES spectra of Si-K, Si-L, N-K, and O-K edges of an intergranular glassy film model in β-Si3N4
复制标题
β-Si3N4 晶间玻璃膜模型的 Si-K、Si-L、N-K 和 O-K 边缘的理论 ELNES 谱
DOI：
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
W. Ching
中科院分区：
文献类型：
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作者：
P. Rulis;W. Ching
采用一个真实的β-Si_3N_4晶面间玻璃膜（IGF）原子模型，从头算研究了各组分元素和有效边的电子能量损失近边结构（ELNES）光谱响应的变化。IGF区域内的计算ELNES光谱显示出很大的变化，有时违背预期。经过仔细分析，我们已经制定了准则的比较和解释的光谱在当地的协调和结合环境。键长、键角、配位数和键合原子的元素类型不能依赖于系统地解释计算的变化。预计ELNES光谱测量的兴起与增强的空间和能量分辨率，结合原子尺度成像技术进行，将需要新的方法来解释观察到的结果。这项工作的目的是取得进展，并鼓励其他人朝这个方向努力。
A realistic atomic model of an intergranular glassy film (IGF) between the prismatic faces of crystalline β-Si3N4 has been used for ab initio exploration of variations in electron energy loss near edge structure (ELNES) spectral response from each of the component elements and available edges. The computed ELNES spectra within the IGF region show substantial variability that sometimes defy expectation. Upon careful analysis, we have devised guidelines for comparison and interpretation of the spectra in terms of the local coordination and bonding environment. The bond lengths, bond angles, coordination number, and elemental types of the bonded atoms cannot be relied upon to systematically explain the computed variations. It is anticipated that the rise of ELNES spectral measurements with enhanced spatial and energy resolution that are performed in conjunction with atomic scale imaging techniques will require new methods to interpret observed results. The intent of this work is to make progress and stimulate others in that direction.
影响因子：
8.6
作者：
Bosman, M.;Keast, V. J.;Allen, L. J.
通讯作者：
Allen, L. J.