کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8034645 | 1518027 | 2015 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles quantum molecular calculations of structural and mechanical properties of TiN/SiNx heterostructures, and the achievable hardness of the nc-TiN/SiNx nanocomposites
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
TiN/SiNx heterostructures with one monolayer of the interfacial SiNx have been investigated in the framework of first-principles molecular dynamics calculations in the temperature range of 0 to 1400Â K with subsequent static relaxation. The atomic configurations, thermal stability and stress-strain relations have been calculated. Among the heterostructures studied, only the TiN(111)/SiN/TiN(111) and TiN(111)/Si2N3/TiN(111) ones are thermally stable. Upon tensile load, decohesion occurs between the TiN bonds adjacent to the SiNx interfacial layer for TiN(001)/SiN/TiN(001) and TiN(111)/Si2N3/TiN(111) heterostructures, and inside the TiN slab for TiN(001)/Si3N4/TiN(001) and TiN(110)/SiN/TiN(110) ones. Upon shear, failure occurs in TiN near the interfaces in all the heterostructures, except for the TiN(001)/Si3N4/TiN(001) one, for which the plastic flow occurs inside the TiN slab. Based on these results we estimate the maximum achievable hardness of nc-TiN/Si3N4 nanocomposites free of impurities to be about 170Â GPa.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 578, 2 March 2015, Pages 83-92
Journal: Thin Solid Films - Volume 578, 2 March 2015, Pages 83-92
نویسندگان
V.I. Ivashchenko, S. Veprek, A.S. Argon, P.E.A. Turchi, L. Gorb, F. Hill, J. Leszczynski,