Kurum Yazarı "Durandurdu, Murat" WoS İndeksli Yayınlar Koleksiyonu İçin Listeleme
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Ab initio study of boron-rich amorphous boron carbides
Yıldız, Tevhide Ayça; Durandurdu, Murat (WILEY, 2023)Amorphous boron carbide compositions having high B contents (BxC1−x, 0.50 ≤ x ≤ 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical ... -
Amorphous BC5 from first principles calculations
Durandurdu, Murat (ELSEVIER, 2022)A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The ... -
Atomic structure of amorphous CdO from first principles simulations
Durandurdu, Murat (ELSEVIER, 2015)Amorphous 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 ... -
Boron-rich amorphous boron oxides from ab initio simulations
Karacaoglan-Çetin , Aysegul Ozlem; Durandurdu, Murat (ELSEVIER, 2023)Amorphous boron oxide (BxO1-x, 0.5 ≤ x ≤ 95) configurations are simulated by means of an ab initio molecular dynamics technique and their microstructure and mechanical properties are revealed in details. With increasing B ... -
Hexagonal nanosheets in amorphous BN: A first principles study
Durandurdu, Murat (ELSEVIER, 2015)Amorphous 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 ... -
High-pressure phase transitions of TiN: an ab initio constant pressure study
Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2015)An ab initio constant pressure molecular dynamics technique is carried out to explore the behaviour of rock salt-structured titanium nitride (TiN) under pressure. Two successive phase transformations are successfully ... -
Liquid boron and amorphous boron: An ab initio molecular dynamics study
Durandurdu, Murat (ELSEVIER, 2015)The atomic structure of liquid and amorphous boron is investigated using an ab initio molecular dynamics technique. Liquid and amorphous states are found to have notably different microstructures and an average coordination ... -
New high-pressure phase of MgH2: An ab initio constant-pressure study
Durandurdu, Murat (IOP Publishing Ltd, 2014)The 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 ... -
Novel high-pressure phase of ZrO2: An ab initio prediction
Durandurdu, Murat (ACADEMIC PRESS INC ELSEVIER SCIENCE, 2015)The high-pressure behavior of the orthorhombic cotunnite type ZrO2 is explored using an ab initio constant pressure technique. For the first time, a novel hexagonal phase (Ni2In type) within P63/mmc symmetry is predicted ... -
Possible boron-rich amorphous silicon borides from ab initio simulations
Karacaoglan, Aysegul Ozlem Cetin; Durandurdu, Murat (SPRINGER, 2023)ContextBy means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1-n, 0.5 <= n <= 0.95) are generated and their microstructure, electrical properties and mechanical characters ... -
Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study
Durandurdu, Murat (WILEY, 2015)Amorphous 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 ...