Browsing by Author "Durandurdu, Murat"
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Amorphous boron arsenide
Durandurdu, Murat (ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 15.11.2019)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, 15.02.2020)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 silicon hexaboride at high pressure
Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 17.06.2020)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 triboride: A first principles study
Ozlem, Aysegul; Karacaoglan, Cetin; Durandurdu, Murat (ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 15.05.2020)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. ... -
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, 01.04.2020)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 ... -
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 ... -
Pressure-Induced Amorphization of MOF-5: A First Principles Study
Erkartal, Mustafa; Durandurdu, Murat (Wiley Online Library, 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, 15.01.2020)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 ... -
Solute aggregation in Ca72Zn28metallic glass
Tahaoğlu, Duygu; Durandurdu, Murat (Elsevier, 2018)Solidification of the Ca72Zn28 melt is achieved by using both the thermal quenching and rapid pressurizing techniques in ab initio molecular dynamics simulations within a generalized gradient approximation. A chemical ... -
Stoichiometric amorphous boron carbide (BC)
Yildiz, Tevhide Ayca; Durandurdu, Murat (SPRINGER, ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES, 01.10.2020)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, 01.02.2020)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 ...
