WoS İndeksli Yayınlar Koleksiyonu
Permanent URI for this collectionhttps://hdl.handle.net/20.500.12573/394
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Article Citation - WoS: 1Citation - Scopus: 1Pressure-Induced Phase Transformations in Amorphous Arsenic(Elsevier Science Bv, 2016-04) Durandurdu, MuratThe atomic structure of amorphous arsenic and its response to high pressure are explored using a constant pressure ab initio molecular dynamics technique. Different analyzing techniques reveal that amorphous arsenic has a local structure close to that of the crystalline phase. The model also presents some twofold and fourfold coordination defects. The existence of a possible amorphous to amorphous phase transition for arsenic is proposed on the bases of the observation of a gradual coordination increase with the application of pressure. Further compression of the amorphous state yields a transformation into a simple cubic crystal. (C) 2016 Elsevier B.V. All rights reserved.Article Citation - WoS: 3Citation - Scopus: 2Local Structure of As2O3 Glass From First Principles Simulations(Elsevier Science Bv, 2016-03) Durandurdu, MuratWe model As2O3 glass from the liquid state using ab initio molecular dynamics simulations and probe its atomic structure using various analyzing techniques. The model is almost free from coordination and chemical defects and has an average coordination number of 238. The AsO3 pyramids are randomly connected via corner sharing to form the glass state. The glass network presents six membered hexagonal-like rings similar to those formed in the As4O6 molecules but isolated or complete As4O6 molecules do not exist. The glass state mainly consists of layer-like and incomplete As4O6-like structures. (C) 2016 Elsevier B.V. All rights reserved.Article Citation - WoS: 17Citation - Scopus: 17Hexagonal Nanosheets in Amorphous BN: A First Principles Study(Elsevier Science Bv, 2015-11) Durandurdu, MuratAmorphous boron nitrite is modeled by means of first principles molecular dynamics simulations and found to be almost chemically ordered in a stark contrast to the previous predictions. Its average coordination number is 2.97. The main building unit of the amorphous network is hexagonal rings as in the most stable boron nitrite phase but chain-like structures and tetragonal-like rings also exist in amorphous network. The model consists of partially hexagonal nanosheets and hence it is not entirely disordered. Amorphous boron nitrite has a band gap energy of about 2.0 eV. (C) 2015 Elsevier B.V. All rights reserved.Article Citation - WoS: 7Citation - Scopus: 7Atomic Structure of Amorphous CDO from First Principles Simulations(Elsevier Science Bv, 2015-03) Durandurdu, MuratAmorphous CdO (a-CdO) is obtained by cooling the liquid at a sufficiently fast cooling rate using first-principles simulations. The topology of the amorphous model is examined using a variety of analyzing techniques. The local structural arrangement of a-CdO is found to be partially similar to that of crystalline phase. The model is chemically ordered but consists of a significant amount of coordination defects. a-CdO is predicted to be a semiconductor with a band gap energy less than the crystalline state. It is likely that a-CdO might serve as a novel electronic material. (C) 2015 Elsevier B.V. All rights reserved.