کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7960010 1513912 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effects of structural relaxation on the generalized stacking fault energies of hexagonal-close-packed system from first-principles calculations
ترجمه فارسی عنوان
اثرات آرام سازی ساختاری بر انرژی های خطای انباشته تعمیمی از سیستم های بسته بندی شده شش ضلعی از محاسبات اصول اولیه
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
چکیده انگلیسی
In this paper, the effects of relaxation parameters on the first-principle-calculated generalized stacking fault energy (GSFE) were investigated. Two relaxing directions were considered, out-of-plane (N-direction) and in-plane (P-direction). N-direction is normal to the slip plane. P-direction is parallel to the slip plane and perpendicular to the slip direction. The results show that relaxation along the N-direction is essential, especially for the high-index slip plane; relaxation along the P-direction is needed when the atoms on the two sides of the slip direction are unsymmetrical. Discussions were made based on the first-principle calculated forces and the geometry of the atomic configurations of different slip systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 98, 15 February 2015, Pages 405-409
نویسندگان
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