کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7942228 1513213 2015 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Influence of the “surface effect” on the segregation parameters of S in Fe(100): A multi-scale modelling and Auger Electron Spectroscopy study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Influence of the “surface effect” on the segregation parameters of S in Fe(100): A multi-scale modelling and Auger Electron Spectroscopy study
چکیده انگلیسی
The article takes a new look at the process of atomic segregation by considering the influence of surface relaxation on the segregation parameters; the activation energy (Q), segregation energy (ΔG), interaction parameter (Ω) and the pre-exponential factor (D0). Computational modelling, namely Density Functional Theory (DFT) and the Modified Darken Model (MDM) in conjunction with Auger Electron Spectroscopy (AES) was utilized to study the variation of the segregation parameters for S in the surface region of Fe(100). Results indicate a variation in each of the segregation parameters as a function of the atomic layer under consideration. Values of the segregation parameters varied more dramatically as the surface layer is approached, with atomic layer 2 having the largest deviations in comparison to the bulk values. This atomic layer had the highest Q value and formed the rate limiting step for the segregation of S towards the Fe(100) surface. It was found that the segregation process is influenced by two sets of segregation parameters, those of the surface region formed by atomic layer 2, and those in the bulk material. This article is the first to conduct a full scale investigation on the influence of surface relaxation on segregation and labelled it the “surface effect”.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Superlattices and Microstructures - Volume 88, December 2015, Pages 403-416
نویسندگان
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