Yazar "0000-0001-5636-3183" için Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü Koleksiyonu listeleme
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High pressure modifications in amorphous boron suboxide: An ab initio study
Durandurdu, Murat (ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, 2020)Using 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 ... -
High-density amorphous phase of CdO
Durandurdu, Murat (ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2017)An amorphous CdO model is densified up to a theoretical pressure of 200 GPa. A continues phase transformation from a low-density amorphous (LDA) phase to a high-density amorphous (HDA) phase is observed through the simulation. ... -
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 and amorphous states of boron subarsenide
Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2019)Ab initio molecular dynamics simulations are executed to probe the short-range order and the electrical features of the liquid and amorphous boron subarsenide (B12As2). A drastic volume swelling of similar to 40% is witnessed ... -
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 ... -
MgCu metallic glass
Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)We generate an amorphous MgCu model using the rapid solidification of the melt through a first-principles molecular dynamics approach within a generalised gradient approximation and reveal, for the first time, its structural ... -
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 ... -
Permanent densification of amorphous zinc oxide under pressure: A first principles study
Tahaoglu, Duygu; Durandurdu, Murat (ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2018)Ab initio simulations within a generalized gradient approximation are carried out to investigate the densification mechanism of amorphous zinc oxide (a-ZnO) under hydrostatic pressure. In contrast to the crystalline ZnO, ... -
Phase transition of ZrN under pressure
Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2019)A first principles constant pressure approach is carried out to probe the high-pressure behaviour of the rocksalt (RS) structured zirconium nitride (ZrN). The existence of first order reconstructive phase transition from ... -
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 ... -
Pressure-Induced Amorphization of MOF-5: A First Principles Study
Erkartal, Mustafa; Durandurdu, Murat (WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY, 2018)Amorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic ... -
Pressure-induced amorphization, mechanical and electronic properties of zeolitic imidazolate framework (ZIF-8)
Erkartal, Mustafa; Durandurdu, Murat (ELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2020)Ab initio molecular dynamics (AIMD) simulations are carried out to probe the high-pressure behavior of ZIF-8 over wide pressure-range. Under compression, the enormous distortions in the ZnN4 tetrahedral units lead to a ... -
Pressure-induced phase transformations in amorphous arsenic
Durandurdu, Murat (ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2016)The 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 ... -
Stoichiometric amorphous boron carbide (BC)
Yildiz, Tevhide Ayca; Durandurdu, Murat (SPRINGER, ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES, 2020)In this work, a stoichiometric amorphous boron carbide (a-BC) network is constructed via an ab initio molecular dynamics approach. Its structural, electrical and mechanical features are reconnoitered in details and compared ... -
Tetrahedral amorphous boron nitride: A hard material
Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2020)We generate a tetrahedrally coordinated amorphous boron nitride (BN) model by means of first principles molecular dynamics calculations and report its mechanical and electrical properties in detail. The amorphous configuration ... -
Two successive amorphous-to-amorphous phase transformations in TiO2
Durandurdu, Murat (WILEY111 RIVER ST, HOBOKEN 07030-5774, NJ, 2017)Based on constant pressure ab initio simulations, we propose, for the first time, two successive amorphous-to-amorphous phase transformations for TiO2. The first one is a gradual phase transformation from a low-density ...