WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/394
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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: 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 Citation - WoS: 1Citation - Scopus: 1Liquid and Amorphous States of Boron Subarsenide(Wiley, 2019-08-13) Durandurdu, MuratAb initio molecular dynamics simulations are executed to probe the short-range order and the electrical features of the liquid and amorphous boron subarsenide (B12As2). A drastic volume swelling of similar to 40% is witnessed for the liquid state, relative to the crystal. The density of the melt is found to be close to that of liquid boron. As the temperature applied is gradually decreased, the volume progressively decreases and a glass-transition zone at around 1400 K is observed. About 14% volume expansion is perceived for the amorphous phase. Due to the drastic density (volume) difference between the liquid and amorphous forms, their atomic structure is found to be different from each other. In the liquid phase at 2500 K, the mean coordination number (CN) of B and As atoms is 4.4 and 2.5, correspondingly. During the solidification process, both average CNs steadily increase and reach values of 5.5 (B-atom) and 4.14 (As-atom) at 300 K. The pentagonal pyramid-like motifs barely survive at 2500 K but during the quenching process they develop progressively and some of which lead to the formation of B-12 clusters. In the amorphous state, the chain-like and A7-like As-As clusters are observed. Nonetheless, the noncrystalline state is proposed to be partially similar to the crystalline structure. The liquid state shows a metallic character while the amorphous form presents a semiconducting nature having an energy band gap much smaller than that of the crystalline phase.