کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7967346 | 1514191 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of the Pd-Si system and Pd(0Â 0Â 1)/SiC(0Â 0Â 1) hetero-structure
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی انرژی
انرژی هسته ای و مهندسی
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چکیده انگلیسی
First-principles molecular dynamics simulations of the Pd(0 0 1)/3C-SiC(0 0 1) nano-layered structure were carried out at different temperatures ranging from 300 to 2100 K. Various PdSi (Pnma, Fm3¯m, P6¯m2, Pm3¯m), Pd2Si (P6¯2m, P63/mmc, P3¯m1, P3¯1m) and Pd3Si (Pnma, P6322, Pm3¯m, I4/mmm) structures under pressure were studied to identify the structure of the Pd/Si and Pd/C interfaces in the Pd/SiC systems at high temperatures. It was found that a large atomic mixing at the Pd/Si interface occurred at 1500-1800 K, whereas the Pd/C interface remained sharp even at the highest temperature of 2100 K. At the Pd/C interface, voids and a graphite-like clustering were detected. Palladium and silicon atoms interact at the Pd/Si interface to mostly form C22-Pd2Si and D011-Pd3Si fragments, in agreement with experiment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Nuclear Materials - Volume 454, Issues 1â3, November 2014, Pages 308-314
Journal: Journal of Nuclear Materials - Volume 454, Issues 1â3, November 2014, Pages 308-314
نویسندگان
P.E.A. Turchi, V.I. Ivashchenko,