Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/395
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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 Tuning Properties of Amorphous Boron Via Hydrogenation: An Ab Initio Study(Elsevier, 2026-01) Durandurdu, MuratAb initio simulations are employed to investigate the structural, mechanical, and electronic properties of hydrogenated amorphous boron (a-B:H) across a range of hydrogen concentrations (approximate to 6-21 at.%). The results indicate that pentagonal-like boron clusters constitute the primary structural motifs. The bonding environment consists of both B-H terminal bonds and B-H-B bridging bonds, with the fraction of bridging bonds ranging from 10 % to 16 %. Increasing the hydrogen content leads to a reduction in density and bulk modulus, accompanied by a systematic widening of the electronic band gap. These results demonstrate that hydrogen incorporation profoundly modifies the atomic structure, softens the network, and enhances the semiconducting character of a-B:H, highlighting the tunability of properties in boron-based amorphous materials.Article Citation - WoS: 1Citation - Scopus: 1Quenchable Amorphous Diamond: A Novel High-Pressure Route to Tetrahedral Amorphous Carbon(Wiley-VCH Verlag GmbH, 2025-05-03) Durandurdu, MuratThis study presents a groundbreaking theoretical prediction: the high-pressure transformation of amorphous graphite into a high-fraction sp3-bonded amorphous diamond phase. Employing ab initio molecular dynamics simulations, it is demonstrated that under extreme pressures, amorphous graphite undergoes an irreversible transition to an amorphous diamond phase. Thermodynamic analysis confirms the first-order nature of this sp2-to-sp3 transformation, with the transition predicted to occur at approximate to 33 GPa under experimental conditions. This transformation offers a novel pathway toward the synthesis of amorphous carbon with a high fraction of sp3 bonding, a long-standing challenge in materials science. This work expands understanding of carbon's high-pressure behavior and provides a compelling theoretical foundation for future experimental investigations aimed at synthesizing and characterizing this novel material.Article Pressure-Induced Quenchable Superhard Tetrahedral Amorphous Phase of BC4N(Wiley, 2025-03-13) Durandurdu, MuratThe high-pressure behavior of an amorphous boron carbon nitride (BC4N) composition is investigated using constant-pressure ab initio molecular dynamics simulations. A first-order phase transformation into a tetrahedral amorphous phase with a high fraction of sp3 bonding is observed. This tetrahedral phase is quenchable and exhibits ultra-high incompressibility and a high Vickers hardness (46 GPa), placing it firmly in the category of superhard materials, comparable to tetrahedral amorphous carbon. Tetrahedral amorphous BC4N demonstrates semiconducting behavior with a narrow bandgap of 0.4 eV, making it suitable for applications requiring both mechanical robustness and moderate electronic conductivity. Thermodynamic analyses confirm the likelihood of a first-order sp2-to-sp3 transition, suggesting that such a transformation could occur around 29 GPa under experimental conditions.Article Citation - WoS: 3Citation - Scopus: 3New High-Pressure Phase of MgH2: An Ab Initio Constant-Pressure Study(IOP Publishing Ltd, 2014-02-01) Durandurdu, MuratThe stability of magnesium hydride (MgH2) at high pressure is studied using a constant-pressure ab initio technique. Two phase transformations are successfully observed through the simulations. The rutile structure undergoes a phase transformation into a CaCl2-type phase. Further increase in pressure results into a first-order phase transition into an orthorhombic state within Pbcm symmetry. This phase can be considered as a distorted CsF2-type crystal and does not correspond to the previously proposed MgH2 phases. The transformation mechanism of the CaCl2-Pbcm phase change at the atomistic level is successfully characterized and it is found that the CaCl2-to-Pbcm phase change proceeds via an ideal CaF2-type intermediate phase. These phase transformations are also analyzed using total energy-volume calculations.Copyright (C) EPLA, 2014Article Irreversible Changes in Amorphous C3n4 Under Pressure: Loss of Chemical Order and Graphite-Like Character(Taylor & Francis Ltd, 2025-04-03) Durandurdu, MuratThe high-pressure behavior of triazine-based amorphous C3N4, initially exhibiting a chemically ordered, graphite-like structure, was investigated using ab initio molecular dynamics simulations. Our study reveals a pressure-induced transition to a high-density amorphous (HDA) phase characterized by increased coordination number for carbon (3.88) and nitrogen (2.93) atoms. This transition occurs gradually over a broad pressure range, initiated by the breakdown of chemical ordering and the formation of homopolar C-C and N-N bonds, which persist in both the HDA and recovered phases. The recovered phase retains elevated coordination numbers (C: 3.25, N: 2.46) but loses its initial graphite-like topology, evolving into a three-dimensional network structure. Electronic structure analysis reveals semiconducting behavior in the HDA phase and n-type semiconductor characteristics in the recovered phase.