Kurum Yazarı "Durandurdu, Murat" 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 ... -
Amorphous boron nitride at high pressure
Durandurdu, Murat (TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)The pressure-induced phase transformation in hexagonal boron nitrite and amorphous boron nitrite is studied using ab initio molecular dynamics simulations. The hexagonal-to-wurtzite phase transformation is successfully ... -
Amorphous boron phosphide: An ab initio investigation
Bolat, Suleyman; Durandurdu, Murat (ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021)We generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases ... -
Amorphous carbon nitride (C3N4)
Durandurdu, Murat (ELSEVIER, 2024)This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on ... -
Amorphous zircon at high pressure
Bolat, Suleyman (PERGAMON-ELSEVIER SCIENCE LTDTHE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND, 2021)The high-pressure behavior of a very low-density amorphous zircon model having Zr (Si) coordination of 5.6 (4.02) is explored by ab initio simulations. Two consecutive pressure-induced phase modifications are proposed for ... -
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 ... -
Bor Zengini Amorf Malzemeler
Durandurdu, Murat (TUBİTAK, 2020)Bu TÜBİTAK 1001 projesi kapsamında, bor zengini farklı amorf malzemeler [B1-xSix, B1-xCx, B1- xOx, ve B1-xLix (0, 5 ≥ � ≥ 0,05)] ab initio moleküler dinamik tekniği kullanılarak sıvı hallerin hızlıca soğutulması sonucu ... -
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 ... -
A first principles study of amorphous and crystalline silicon tetraboride
Karacaoglu, Ayseguel Ozlem; Durandurdu, Murat (ELSEVIER SCIENCE SAPO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2021)Using first principles simulations, we generate an amorphous silicon tetraboride (SiB4) network from the melt and compare it structurally, mechanically and electrically with the crystal. Surprisingly the amorphous form is ... -
Formation of a very high-density amorphous phase of carbon and its crystallization into a simple cubic structure at high pressure
Durandurdu, Murat (ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021)We report a direct computational evidence of a two-step transformation sequence for tetrahedral amorphous carbon (ta-C) with increasing pressure. First, ta-C gradually transforms into a very high-density amorphous phase ... -
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 ... -
Local structure of As2O3 glass from first principles simulations
Durandurdu, Murat (ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2016)We 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 ... -
n-type conductivity in Si-doped amorphous AlN: an ab initio investigation
Durandurdu, Murat (TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)We report the electronic structure and topology of a heavily Si-doped amorphous aluminium nitride (Al37.5Si12.5N50) using ab initio simulations. The amorphous Al37.5Si12.5N50 system is found to be structurally similar to ... -
Nanosegregated amorphous AlBN2 alloy
Durandurdu, Murat (TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)We use ab initio molecular dynamics simulations to create an amorphous AlBN2 model and find that it consists of nanosegregated two-dimensional hexagonal BN-like and tetrahedral AlN-like domains. These domains are somewhat ... -
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 ... -
Polyamorphism in Aluminum Nitride: A First Principles Molecular Dynamics Study
Durandurdu, Murat (WILEY111 RIVER ST, HOBOKEN 07030-5774, NJ, 2016)The high-pressure behavior of amorphous aluminum nitride is investigated for the first time by means of ab initio molecular dynamics simulations. It is found to undergo two successive first-order phase transformations with ...