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    • Ab initio study of boron-rich amorphous boron carbides 

      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 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 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 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 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 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 ...
    • 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 ...
    • Boron-rich amorphous boron oxides from ab initio simulations 

      Amorphous boron oxide (BxO1-x, 0.5 ≤ x ≤ 95) configurations are simulated by means of an ab initio molecular dynamics technique and their microstructure and mechanical properties are revealed in details. With increasing B ...
    • Densification of amorphous boron under pressure 

      Durandurdu, Murat (ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2017)
      The densification mechanism of amorphous boron under pressure is investigated using a constant pressure ab initio technique and found to be associated with two consecutive amorphous-to-amorphous phase transformations. ...
    • Ferromagnetism in amorphous MgO 

      Durandurdu, Murat (TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2017)
      We report, for the first time, the atomic structure of amorphous MgO based on ab initio molecular dynamics simulations. We find that its main building blocks are four-fold and five-fold coordinated configurations, similar ...
    • 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 ...
    • 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 ...