کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5447986 1511766 2017 40 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Diffusion calculations with two atomic models in h.c.p Zr-Nb diluted alloys
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Diffusion calculations with two atomic models in h.c.p Zr-Nb diluted alloys
چکیده انگلیسی
In this work we perform a comparison of atomic diffusion multi-frequency models for h.c.p. lattices. Specifically, in diluted h.c.p. αZr-Nb alloy, we calculate, the tracer self- and impurity diffusion coefficients, with Ghate's eight frequencies model [1] and with the 13 frequencies model recently developed by Allnatt et al. [2]. For the latter we investigate the tight-binding limit and the 5-frequency limit of the model. Our exhaustive calculations have been performed using, for both models, classical molecular static techniques (MS), as well as, quantum ab-initio calculations within both LDA and GGA approximations. Our ab-initio calculations show that a, so called, 5-frequency model, without pairs dissociation nor anisotropy in the jump frequencies, that only needs three frequencies, is sufficient to obtain solvent and solute anisotropic diffusion coefficients that are in agreement with experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 197, 15 August 2017, Pages 163-180
نویسندگان
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