Authors: Paul Rulis W Y Ching
Publish Date: 2011/02/11
Volume: 46, Issue: 12, Pages: 4191-4198
Abstract
A realistic atomic model of an intergranular glassy film IGF between the prismatic faces of crystalline βSi3N4 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 directionThis study is supported by the US Department of Energy Office of Basic Energy Sciences Division of Materials Science and Engineering under Grant no DEFG0284DR45170 This research used the resources of NERSC supported by the Office of Science of DOE under Contract no DEAC0376SF00098
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