Malzeme Bilimi ve Makine Mühendisliği Ana Bilim Dalı Tez Koleksiyonu

Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/422

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Browsing Malzeme Bilimi ve Makine Mühendisliği Ana Bilim Dalı Tez Koleksiyonu by Subject "Amorf"

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    Doctoral Thesis
    Amorf Bor Malzemelerin Simülasyonu
    (Abdullah Gül Üniversitesi, Fen Bilimleri Enstitüsü, 2023) Yıldız, Tevhide Ayça; Durandurdu, Murat; AGÜ, Fen Bilimleri Enstitüsü, Malzeme Bilimi ve Makine Mühendisliği Ana Bilim Dalı; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik Fakültesi
    Boron-based materials and their technological applications have great interests in many scientific and technological areas from materials science to medicine. This doctorate thesis was prepared for the purpose of investigating the atomic structure, electrical and mechanical properties of different boron based amorphous materials by using an ab-initio molecular dynamics technique. The results obtained via a computational method were presented in three main chapters. In the Chapter 3, the influence of hydrogenation on the atomic structure and the electronic properties of amorphous boron nitride (ɑ-BN) was examined. The structural evaluation of ɑ-BN and the hydrogenated (ɑ-BN:H) models revealed that their short-range order was mainly similar to each other. Hydrogenation suppressed the formation of twofold coordinated chain-like structures and tetragonal-like rings and leaded to more sp2 and even sp3 bonding. Furthermore, hydrogenation was found to have an insignificant impact on the electronic structure of ɑ-BN. Secondly, in the Chapter 4, an amorphous boron carbide (a-B4C) model was generated. The pentagonal pyramid-like motifs were found to be the main building units of B atoms in a-B4C and some of which yielded the development of B12 icosahedra. On the other hand, the fourfold-coordinated units were the leading configurations for C atoms. a-B4C was a semiconducting material and categorized as a hard material. In the Chapter 5, amorphous boron carbides (BxC1-x, 0.50x0.95) were systematically created. With increasing B/C ratio, more closed packed materials having pentagonal pyramid motifs form. All models were semiconducting materials. Some amorphous compositions were proposed to be hard materials. Keywords: Amorphous, Hydrogenation, Boron Nitride, Boron Carbide, Ab-initio molecular dynamics technique
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    Doctoral Thesis
    Bor Zengini Amorf Malzemeler
    (Abdullah Gül Üniversitesi, Fen Bilimleri Enstitüsü, 2023) KARACAOĞLAN, Ayşegül Özlem; Karacaoğlan, Ayşegül Özlem; Durandurdu, Murat; AGÜ, Fen Bilimleri Enstitüsü, Malzeme Bilimi ve Makine Mühendisliği Ana Bilim Dalı; 01. Abdullah Gül University; 02.07. Malzeme Bilimi ve Nanoteknoloji Mühendisliği; 02. Mühendislik Fakültesi
    In the scope of this thesis, boron-rich amorphous materials having different boron concentrations (B1-xNx, B1-xOx and B1-xSix) were created as a result of rapid cooling of their liquid state with the help of an ab initio molecular dynamics technique. Their structural, electrical and mechanical properties were exposed in detail. In all boron rich materials, the coordination number of B was found to increase steadily with increasing B content. Similarly N and Si atoms also attained high coordinated motifs with increasing B content. However, the coordination number of O atoms remained null for all compositions. Chemical segregations and hence phase separations were witnessed in most amorphous configurations. The materials with high boron ratios, as expected, consisted of B12 icosahedrons. In addition, the formation of nano-sized B7, B10, B14 and B16 clusters was observed in some boron-rich compounds. Each computer-generated material exhibited a semiconducting character. The mechanical properties (Bulk, Young and Shear moduli) were perceived to increase with increasing B content. Some amorphous compositions were proposed to be hard materials on the basis of their Vickers hardness estimation.