کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1608962 | 1516253 | 2015 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interstitial loop transformations in FeCr
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We improve the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) algorithm by integrating the Activation Relaxation Technique nouveau (ARTn), a powerful open-ended saddle-point search method, into the algorithm. We use it to investigate the reaction of 37-interstitial 1/2[1Â 1Â 1] and 1/2[1â¾1â¾1] loops in FeCr at 10Â at.% Cr. They transform into 1/2[1Â 1Â 1], 1/2[1â¾1â¾1], [1Â 0Â 0] and [0Â 1Â 0] 74-interstitial clusters with an overall barrier of 0.85Â eV. We find that Cr decoration locally inhibits the rotation of crowdions, which dictates the final loop orientation. The final loop orientation depends on the details of the Cr decoration. Generally, a region of a given orientation is favored if Cr near its interface with a region of another orientation is able to inhibit reorientation at this interface more than the Cr present at the other interfaces. We also find that substitutional Cr atoms can diffuse from energetically unfavorable to energetically favorable sites within the interlocked 37-interstitial loops conformation with barriers of less than 0.35Â eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 640, 15 August 2015, Pages 219-225
Journal: Journal of Alloys and Compounds - Volume 640, 15 August 2015, Pages 219-225
نویسندگان
Laurent Karim Béland, Yuri N. Osetsky, Roger E. Stoller, Haixuan Xu,