Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/395
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Article Pressure-Induced Polyamorphic Transition and Stepwise Ordering to Superhard B-Doped Diamond-like BC3(Elsevier Science SA, 2026-04) Durandurdu, MuratWe employ constant-pressure ab initio molecular dynamics simulations to investigate the pressure-induced phase transformations of amorphous BC3, which initially possesses a graphite-like layered structure. Our simulations reveal a first-order polyamorphic transition marked by a significant volume collapse and an increase in atomic coordination from a predominantly sp(2) network to a dense, tetrahedrally coordinated sp(3) network. Subsequent thermal annealing of the high-pressure phase uncovers a multi-step ordering process involving a metastable paracrystalline intermediate that bridges the high-density amorphous state and a thermally induced boron-doped diamond-like phase. All high-pressure phases are quenchable to ambient conditions, importantly retaining their semiconducting electronic structures across these transformations. Mechanical characterization demonstrates substantial stiffening, with bulk moduli ranging similar to 252 to 323 GPa. These findings illuminate novel and accessible routes to superhard semiconducting BC3 phases stabilized by pressure and temperature, with the boron-doped diamond-like phase identified as a metastable superhard semiconductor that is thermodynamically favored over the amorphous precursor but kinetically accessible only via the stepwise pathway described. This offers promising directions for advanced material design under extreme conditions.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: 4Citation - Scopus: 4Very Low Density Amorphous Phase of Zircon(Elsevier Science Bv, 2019-06) Bolat, Suleyman; Durandurdu, MuratUsing a reliable ab initio molecular dynamics method, we investigate the rapid solidification of the zircon melt. Accompanied by amorphization, a drastic volume expansion of 27% is perceived. This value is fairly larger than 18% observed in the metamict zircon. Such a large volume swelling leads to a significant decrease in the mean coordination number of Zr atoms, which is about 5.66 and the lowest one reported so far. On the other hand, the volume expansion is found to have almost no impact on the average coordination number of Si atoms i.e., they maintain their tetragonal coordination. As suggested by earlier investigations, the polymerization of SiO4 units is witnessed but our model shows the highest polymerization with respect to the previous simulations. Based on our findings, we propose that our model does not represent the metamict zircon but a very low density amorphous phase of zircon.Article Citation - WoS: 6Citation - Scopus: 6Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study(Wiley, 2014-12-22) Durandurdu, MuratAmorphous AlN (a-AlN) is modeled by melt-and-quench technique using ab initio molecular dynamic simulations. For the first time, three-dimensional hexagonal-like nanoclusters embedded in amorphous matrix are proposed for a-AlN. The model is chemically ordered and dominantly fourfold coordinated, but its short-range order is partially different from the crystalline morphology due to the nanoclusters. The model is semiconducting with a theoretical band gap of 1.7eV.Article Citation - WoS: 6Citation - Scopus: 6Two Successive Amorphous-to Phase Transformations in TiO2(Wiley, 2017-05-22) Durandurdu, MuratBased on constant pressure ab initio simulations, we propose, for the first time, two successive amorphous-to-amorphous phase transformations for TiO2. The first one is a gradual phase transformation from a low-density amorphous phase to a high-density amorphous phase, whereas the second one is a first-order phase transformation from the high-density amorphous phase to a very high-density amorphous phase. The low-density amorphous to high-density amorphous phase change is irreversible, whereas the high-density amorphous to very high-density amorphous phase transformation is reversible. The high-density amorphous and very high-density amorphous phases consist of differently coordinated configurations. The sevenfold and ninefold-coordinated arrangements formed in amorphous TiO2 under pressure are similar to the main building motif of the baddeleyite and cotunnite polymorphs of TiO2, respectively, while the eightfold-coordinated configuration is different from the local structure of the cubic TiO2 phase. The electronic structure calculations suggest that both dense amorphous phases present a semiconducting character with a band gap energy less than that of the original low-density amorphous phase.Article Citation - WoS: 3Citation - Scopus: 3Theoretical Investigation of Substituent Effects on the Relative Stabilities and Electronic Structure of [BnXn]2- Clusters(Springer, 2021-11-29) Tahaoglu, Duygu; Alkan, Fahri; Durandurdu, MuratIn this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn](2-) clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn](2-) clusters are examined by comparison with the [B12X12](2-) counterparts with a focus on the substituent effects (X = H, F, Cl, Br, CN, BO, OH, NH2) on the electronic structure, electron detachment energies, formation enthalpies, and charge distributions. For the electronic structure and electron detachment energies, substituent effects on boron clusters are shown to follow a very similar trend to the mesomeric and inductive effects (+/- M and +/- I) of pi-conjugated systems, and the most stable derivatives in terms of HOMO/LUMO and electron detachment energies are calculated for CN and BO substituents due to strong -M effects. In the case of formation enthalpies for larger boron clusters (n >= 13), the icosahedral barrier is shown to increase with the halogen and CN substitution, whereas it is possible to reduce the icosahedral barrier for the cases of X = OH and NH2. It is shown that this reduction results from destabilizing the [B12X12](2-) cluster with electronic (+ M) and symmetry effects induced by OH and NH2 ligands.Article Citation - WoS: 6Citation - Scopus: 6Tetrahedral Amorphous Boron Nitride: A Hard Material(Wiley, 2019-09-25) Durandurdu, MuratWe generate a tetrahedrally coordinated amorphous boron nitride (BN) model by means of first principles molecular dynamics calculations and report its mechanical and electrical properties in detail. The amorphous configuration is almost free from chemical disorder and consists of about 20% coordination defects, similar to tetrahedral (diamond-like) amorphous carbon. Its theoretical band gap energy is about 2.0 eV, less than 4.85 eV estimated for cubic BN. The bulk modulus and Vickers hardness of tetrahedral amorphous BN are computed as 206 GPa and 28-35 GPa, respectively. Based on these findings, we propose that tetrahedral noncrystalline BN can serve as electronic and hard materials as well.Article Citation - WoS: 5Citation - Scopus: 5Structural and Electronic Transformations of GeSe2 Glass Under High Pressures Studied by X-Ray Absorption Spectroscopy(Natl Acad Sciences, 2024-03-27) Mijit, Emin; Durandurdu, Murat; Rodrigues, Joao Elias F. S.; Trapananti, Angela; Rezvani, S. Javad; Rosa, Angelika Dorothea; Di Cicco, Andrea; Javad Rezvani, S.Pressure-induced transformations in an archetypal chalcogenide glass (GeSe2) have been investigated up to 157 GPa by X-ray absorption spectroscopy (XAS) and molecular dynamics (MD) simulations. Ge and Se K-edge XAS data allowed simultaneous tracking of the correlated local structural and electronic changes at both Ge and Se sites. Thanks to the simultaneous analysis of extended X-ray absorption fine structure (EXAFS) signals of both edges, reliable quantitative information about the evolution of the first neighbor Ge-Se distribution could be obtained. It also allowed to account for contributions of the Ge-Ge and Se-Se bond distributions (chemical disorder). The low-density to high-density amorphous-amorphous transformation was found to occur within 10 to 30 GPa pressure range, but the conversion from tetrahedral to octahedral coordination of the Ge sites is completed above similar to 80 GPa. No convincing evidence of another high-density amorphous state with coordination number larger than six was found within the investigated pressure range. The number of short Ge-Ge and Se-Se "wrong" bonds was found to increase upon pressurization. Experimental XAS results are confirmed by MD simulations, indicating the increase of chemical disorder under high pressure.Article Citation - WoS: 3Citation - Scopus: 3Stoichiometric Amorphous Boron Carbide (BC)(Springer, 2020-07-17) Yildiz, Tevhide Ayca; Durandurdu, MuratIn this work, a stoichiometric amorphous boron carbide (a-BC) network is constructed via an ab initio molecular dynamics approach. Its structural, electrical and mechanical features are reconnoitered in details and compared with those of turbostratic BC and some important graphite-like amorphous materials. Our computer-generated structure exhibits strong chemical disorder as seen in turbostratic BC. However, it has mixed sp(2) and sp(3) hybridizations and the average coordination number of B and C atoms is projected to be similar to 3.22 and 3.46, correspondingly. Consequently, a-BC appears to be structurally different from turbostratic BC and graphite-like amorphous systems. a-BC is semiconductor having a theoretical band gap of similar to 0.20 eV. The bulk, Young's and shear moduli are estimated as similar to 105, 142 and 56 GPa, respectively. Its Vickers hardness is calculated to be about 7-8.5 GPa. a-BC is anticipated to be electronically and mechanically parallel to amorphous boron carbonitride.