WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/394
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Article Densification-Induced Chemical Reorganization and Mechanical Enhancement in Amorphous Si2BC3N(Elsevier, 2026-02) Durandurdu, MuratThe atomistic mechanisms that govern the mechanical performance of amorphous silicon-boron carbonitride (SiBCN) ceramics remain insufficiently understood, particularly regarding the role of density. Here, we employ ab initio molecular dynamics simulations to elucidate the structural evolution and mechanical response of low-density (LDA, 2.20 g/cm3) and high-density (HDA, 2.53 g/cm3) amorphous Si2BC3N prepared via melt-quench. The HDA phase exhibits markedly higher atomic packing and network connectivity, accompanied by a nontrivial chemical reorganization. Densification significantly enhances heteronuclear bonding-especially Si-C coordination-while suppressing C-C and Si-Si homopolar bonds. These changes yield substantial mechanical strengthening: the HDA phase exhibits a 48% increase in bulk modulus (130 GPa vs. 88 GPa), along with elevated Young's (266 GPa) and shear (112 GPa) moduli. Our findings reveal a clear density-structure-property relationship in amorphous SiBCN, demonstrating that densification suppresses weak self-bonded motifs and promotes a robust, interconnected atomic network. This insight provides a pathway for designing high-performance amorphous SiBCN ceramics for extreme-environment applications.Article Citation - WoS: 3Citation - Scopus: 4An In-Depth Investigation of Mg-Zn Metallic Glasses: A First Principles Study(Elsevier, 2018-10) Erkartal, Mustafa; Durandurdu, MuratThe atomic structures, glass forming evolutions, mechanical properties and high pressure behavior of Mg75Zn20Ca5 and Mg60Zn35Ca5 bulk metallic glasses, which are promising candidates for biomedical implants, have been examined by using ab initio molecular dynamics simulations. The pair-distribution function and coordination number analyses show that increasing Zn content in the alloy results in a decrease in several bond distances and an increase in the total coordination number of each species due to the atomic size difference between Mg and Zn atoms. According to the Voronoi tessellation, bond pair and bond angle distribution analyzes, the fivefold geometrical arrangements (pentagonal-bipyramid) are the most predominant in the first coordination shell, indicating the stability of the amorphous states and their dense atomic packing. The most striking result emerged from the calculations of mechanical properties is that an increase of Zn (>= 30%) content in the alloy yields embrittlement in the alloys. Under uniaxial compressions, both compositions undergo structural failure between 6 and 8 GPa. Under hydrostatic pressure, a diminishing in fcc/hcp ordering and an enlargement of the ideal icosahedral ordering may indicate a more disordered structure. In our view, these results represent a good step toward understanding the atomic structures Mg-Zn-Ca bulk metallic glasses.Article Citation - WoS: 2Citation - Scopus: 2Amorphous Silicon Triboride: A First Principles Study(Elsevier, 2020-05) Ozlem, Aysegul; Karacaoglan, Cetin; Durandurdu, Murat; Çetin Karacaoğlan, Ayşegül ÖzlemUsing ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. The average coordination number of B and Si atoms in a-SiB3 is found as 5.8 and 4.6, correspondingly, close to 6.0 (B atom) and 5.0 (Si atom) in the crystal. A careful investigation reveals partial structural similarities around B atoms but not around Si atoms in both phases of SiB3. The presence of B-12, B11Si and B-10 molecules is witnessed in a-SiB3. The last two molecules, however, do not exist in the crystal. a-SiB3 is a semiconducting material. The bulk modulus of the ordered and disordered structures is projected to be 151 GPa and 131 GPa, respectively. The Vickers hardness of a-SiB3 is calculated to be similar to 13-15 GPa, less than similar to 20-25 GPa estimated for the crystal.Article Citation - WoS: 53Citation - Scopus: 55Comprehensive Experimental Analysis of the Effects of Elevated Temperatures in Geopolymer Concretes With Variable Alkali Activator Ratios(Elsevier, 2023) Ozbayrak, Ahmet; Kucukgoncu, Hurmet; Aslanbay, Huseyin Hilmi; Aslanbay, Yuksel Gul; Atas, OguzhanBy growing population and rapid urbanization, demand for concrete increases exponentially. Researches on use of fly ash material in waste product class for concrete production are important to produce concrete more environmentally friendly. However, there is a need for more research to use geopolymer concrete (GPC) in every field where ordinary Portland cement concrete (OPC) is used. Therefore, it is crucial to experimentally investigate thermal properties as well as me-chanical properties of geopolymer concrete. As investigated thermal properties, the main factor affecting strength development of GPC is alkali activator ratios. In this study, GPC prism samples with nine different compositions, produced by various alkali ratios. After flexural strength tests, they were cut into cubes and exposed to 400 degrees C, 600 degrees C and 800 degrees C, then they were subjected to compressive strength tests. Results obtained from different AA/FA and SS/SH ratios were eval-uated as mechanical properties at ambient temperature and physical, mechanical and micro-structural properties at elevated temperature. An empirical formula, which considers the effect of activator ratios, was proposed to calculate flexural strength depending on compressive strength of samples at ambient temperature. As an increase of SS/SH and AA/FA ratios, compressive strength increased, while flexural strength decreased. The increase in AA/FA ratio decreased compressive strength of samples exposed to high temperatures, while increase in SS/SH ratio did not deter-mine at elevated temperatures. There is an inverse change with AA/FA ratio and parallel change with SS/SH ratio between compressive strengths of samples at ambient temperature and exposed to high temperature.