Yazar "Durandurdu, Murat" için listeleme
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Possible boron-rich amorphous silicon borides from ab initio simulations
Karacaoglan, Aysegul Ozlem Cetin; Durandurdu, Murat (SPRINGER, 2023)ContextBy means of ab initio molecular dynamics simulations, possible boron-rich amorphous silicon borides (BnSi1-n, 0.5 <= n <= 0.95) are generated and their microstructure, electrical properties and mechanical characters ... -
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 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, 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 ... -
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, 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 ... -
Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn](2-) clusters
Tahaoglu, Duygu; Alkan, Fahri; Durandurdu, Murat (SPRINGERONE NEW YORK PLAZA, SUITE 4600 , NEW YORK, NY 10004, UNITED STATES, 2021)In this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn](2-) clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn](2-) clusters are ... -
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 ... -
Uncovering Nanoclusters in Amorphous AlN: An Ab Initio Study
Durandurdu, Murat (WILEY, 2015)Amorphous AlN (a-AlN) is modeled by melt-and-quench technique using ab initio molecular dynamic simulations. For the first time, three-dimensional hexagonal-like nanoclusters embedded in amorphous matrix are proposed for ... -
Very low density amorphous phase of zircon
Bolat, Suleyman; Durandurdu, Murat (ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 2019)Using a reliable ab initio molecular dynamics method, we investigate the rapid solidification of the zircon melt. Accompanied by amorphization, a drastic volume expansion of 27% is perceived. This value is fairly larger ...