Yazar "Durandurdu, Murat" için 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 arsenide
Durandurdu, Murat (ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2019)The short-range order and electrical properties of amorphous boron arsenide (BAs) are evaluated by means of ab initio molecular dynamics simulations. The amorphous model is obtained from the fast solidification of the BAs ... -
Amorphous boron carbide from ab initio simulations
Yildiz, Tevhide Ayca; Durandurdu, Murat (ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed ... -
Amorphous boron carbonitride (BC4N) from ab initio simulations
Durandurdu, Murat (ELSEVIER, 2024)This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, ... -
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 boron suboxide
Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2019)We study the atomic structure and the electronic and mechanical properties of amorphous boron suboxide (B6O) using an ab initio molecular dynamic technique. The amorphous network is attained from the rapid solidification ... -
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 GaN: Polyamorphism and crystallization at high pressure
Durandurdu, Murat (ELSEVIER, 2024)Employing constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. ... -
Amorphous magnesium silicide
Durandurdu, Murat (ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2018)A first principles molecular dynamics technique is employed to generate an amorphous magnesium silicide (Mg2Si) model from its liquid state and its structural, electrical and mechanical features are disclosed for the first ... -
Amorphous silicon hexaboride at high pressure
Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2020)We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation ... -
Amorphous silicon hexaboride: a first-principles study
Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated ... -
Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations
Bolat, Süleyman; Durandurdu, Murat (SPRINGER LINK, 2024)The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being ... -
Amorphous silicon triboride: A first principles study
Ozlem, Aysegul; Karacaoglan, Cetin; Durandurdu, Murat (ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)Using ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. ... -
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 ... -
Amorphous zirconia at high pressure
Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2018)We show, by means of ab initio calculations, that amorphous zirconia progressively transforms to a high-density amorphous phase with the application of pressure. The average coordination number of Zr and O atoms under ... -
Amorphous zirconia: ab initio molecular dynamics simulations
Durandurdu, Murat (TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2017)We investigate the short-range order of the liquid and amorphous zirconia using an ab initio molecular dynamics technique. Both forms of zirconia are projected to be structurally close to each other. The amorphous network ... -
Atomic structure and properties of amorphous boron carbon nitride (BC2N): An ab initio study
Durandurdu, Murat (ELSEVIER, 2025)This 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 ... -
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 ...
