Scopus İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/395
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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: 1Atomic Structure and Properties of Amorphous Boron Carbon Nitride (BC2N): An Ab Initio Study(Elsevier Science SA, 2025-03) Durandurdu, MuratThis study investigates the atomic structure and properties of amorphous boron carbon nitride (a- BC2N) using ab initio molecular dynamics simulations. Structural analysis reveals a layer-like topology with varied bonding environments. Unlike the ordered alternating C-C and B-N layers found in the lowest-energy crystalline BC2N structure, a-BC2N features a solid-solution-like arrangement, with B, C, and N atoms randomly distributed within each layer. This randomness gives rise to small, distinct C-rich and BN-rich domains and irregular short zigzag chains of C-C and B-N bonds within each layer. Electronic structure analysis suggests that a-BC2N is likely a semiconductor. Mechanically, a-BC2N displays properties typical of layered materials but with an enhanced bulk modulus.Article Citation - WoS: 3Citation - Scopus: 3High Pressure Modifications in Amorphous Boron Suboxide: An Ab Initio Study(Elsevier Sci Ltd, 2020) Durandurdu, Murat; Durandurdu, MuratUsing constant pressure ab initio calculations, we probe the high-pressure modifications in amorphous boron suboxide (B6O) consisting of glassy boron trioxide (B2O3) and boron (B) domains up to a theoretical pressure of 100 GPa. At this pressure, the structure remains amorphous. We find a steady increase in the average coordination of both B and oxygen (O) atoms. O atoms mostly attain threefold coordination as in B2O3 glass at high pressures. On the other hand, the mean coordination number of B-atoms reaches six at high pressures and the structural changes in B-rich regions are perceived to be quite analogous to those of amorphous B. B-12 clusters are found to persevere during the pressurizing process and the high-pressure modifications occur predominantly around O-atoms and the regions that connect the pentagonal pyramid-like motifs to each other. Upon pressure release, some high-pressure configurations persist in the model and another noncrystalline structure being about 10% denser than the original state is recovered, suggesting a permanent densification and a possible irreversible amorphous-to-amorphous phase transformation in B6O. The recovered network shows slightly better mechanical properties than the uncompressed model. During the compression and decompression processes, amorphous B6O remains semiconducting. The delocalization of some band tail states is seen at high pressures.