کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562019 1513956 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Surface effects on stacking fault and twin formation in fcc nanofilms: A first-principles study
چکیده انگلیسی

The free surface effects on stacking fault and twin formation in fcc metals (Al, Cu, and Ni) were examined by first-principles calculations based on density functional theory (DFT). It is found that the generalized planar fault (GPF) energies of Ni are much larger than bulk Ni with respect to Al and Cu. The discrepancy is attributed to the localized relaxation of Ni nanofilm to accommodate the large expansion of the interplanar separation induced at the fault plane. The localized relaxation can be coupled to the electronic structure of Ni nanofilms.


► The propensity of stacking fault and twin formation is examined in bulk and nanofilms of fcc metals.
► The GPF energies of Ni nanofilm are much larger than bulk Ni with respect to Al and Cu.
► It is discovered that interlayer relaxation is an important factor affecting the GPF energies.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 50, Issue 12, December 2011, Pages 3342–3345
نویسندگان
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