Yazar "Durandurdu, Murat" için listeleme
-
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 ... -
Hard boron rich boron nitride nanoglasses
Cetin, Aysegul O.; Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2018)Boron-rich amorphous boron nitride (BxN1-x, 0.55x0.95) alloys are generated by means of abinitio molecular dynamics simulations and their local structure, mechanical properties and electronic structure are exposed. BN: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 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 ... -
Hydrogenated amorphous boron nitride: A first principles study
Üçhöyük, Tevhide Ayça; Durandurdu, Murat (Elsevier, 2018)The influence of hydrogenation on the atomic structure and electronic properties of amorphous boron nitride (?-BN) is investigated by using an ab-initio molecular dynamics technique. The structural evaluation of ?-BN and ... -
An in-depth investigation of Mg-Zn-Ca metallic glasses: A first principles study
Erkartal, Mustafa; Durandurdu, Murat (Elsevier, 2018)The atomic structures, glass forming evolutions, mechanical properties and high pressure behavior of Mg75Zn20Ca5 and Mg60Zn35Ca5 bulk metallic glasses, which are promising candidates for biomedical implants, have been ... -
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 ...