کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8034980 | 1518040 | 2014 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/AlN heterostructures](/preview/png/8034980.png)
چکیده انگلیسی
First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0-1400Â K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0Â K, but it transforms into a distorted one at 10Â K consisting of tetrahedral AlN4, octahedral AlN6, and AlN5 units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4Â Ã
. Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 ML AlN interfacial layer, whereas in the case of 2 ML AlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 564, 1 August 2014, Pages 284-293
Journal: Thin Solid Films - Volume 564, 1 August 2014, Pages 284-293
نویسندگان
V.I. Ivashchenko, S. Veprek, P.E.A. Turchi, V.I. Shevchenko, J. Leszczynski, L. Gorb, F. Hill,