Now showing items 1-12 of 12

    • 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 boron suboxide 

      Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 01.08.2019)
      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 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 ...
    • Liquid and amorphous states of boron subarsenide 

      Durandurdu, Murat (WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 01.08.2019)
      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 ...
    • Phase transition of ZrN under pressure 

      Durandurdu, Murat (TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 18.04.2019)
      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 ...
    • 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 ...
    • 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 ...
    • Very low density amorphous phase of zircon 

      Bolat, Suleyman; Durandurdu, Murat (ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, 01.06.2019)
      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 ...