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
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کلمات کلیدی
Segregation energySurface effect - اثر سطحیVacancy formation energy - انرژی تشکیل واحدیActivation energy - انرژی فعال سازیMigration energy - انرژی مهاجرتSurface segregation - جداسازی سطحیAuger electron spectroscopy - طیف سنج الکترونی آگرDensity functional theory - نظریه تابعی چگالیDiffusion - واپخش یا انتشار Interaction parameter - پارامتر تعامل
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله

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 (ÎG), 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
Journal: Superlattices and Microstructures - Volume 88, December 2015, Pages 403-416
نویسندگان
P.E. Barnard, J.J. Terblans, H.C. Swart,