کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5454333 | 1514165 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
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![عکس صفحه اول مقاله: Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations](/preview/png/5454333.png)
چکیده انگلیسی
We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 481, 1 December 2016, Pages 147-152
Journal: Journal of Nuclear Materials - Volume 481, 1 December 2016, Pages 147-152
نویسندگان
Roberto C. Pasianot,