Yazar "Konukman, Alp Er S." seçeneğine göre listele

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    The influences of boron doping in various defect sites on the thermo-mechanical properties of armchair graphene nanoribbons
    (Springer, 2020) Şentürk, Ahmet Emin; Öktem, Ahmet Sinan; Konukman, Alp Er S.
    In this study, the influences of boron (B) atom doping for various sites of Stone-Wales (SW) defects on the thermal conductivity (TC) and mechanical properties of armchair graphene nanoribbon (AGNR) are systematically examined at room temperature using molecular dynamics (MD) simulations. Firstly, the effects of SW defect and B doping with different concentrations on the TC and mechanical properties are investigated randomly. Additionally, it is observed that as SW defect and B doping exist together in AGNR, the effect of B doping on the TC and mechanical properties is far less than others. Secondly, the influences of four different B doping sites, which are located at the edge and center sites of SW defect, on the TC and mechanical properties of AGNR are examined. MD simulation results show that B doping in the central sites of SW defect indicates higher mechanical properties and TC than those in the edge sites of SW defect. In addition, B doping in the central sites of SW defect further improved the TC and mechanical properties of AGNR compared to random SW defect with B doping. On the other hand, B doping in the edge sites of defective AGNR indicates lower TC and mechanical properties than those in random B doping in defective AGNR. The results of this study may be considered helpful for future works of thermal and mechanical management of AGNRs based nanodevices and to develop thermoelectric applications of AGNRs.
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    Thermal conductivity and mechanical properties of graphene-like BC2, BC(3)and B4C3
    (Taylor & Francis Online, 2020) Şentürk, Ahmet Emin; Öktem, Ahmet Sinan; Konukman, Alp Er S.
    Recently, carbon-based 2D nanomaterials have received significant attention because of their superior physical properties. In this investigation, the thermal conductivity (TC) and mechanical properties of graphene-like BC2, BC(3)and B(4)C(3)structures are systematically examined, using molecular dynamics (MD) simulations. For graphene-like BC2, BC(3)and B(4)C(3)structures, our MD results predict remarkably high thermal and mechanical properties. Especially, graphene-like BC(3)structure indicates higher mechanical properties than graphene-like BC(2)and B(4)C(3)structures. Also, the mechanical properties of these graphene-like structures are investigated at four various temperatures from 200 to 900 K. Our results indicate that the mechanical properties of graphene-like structures gradually decrease as the temperature rises. In addition, the failure processes of graphene-like BC2, BC(3)and B(4)C(3)structures are examined at room temperature. According to the MD simulations, these graphene-like structures show brittle failure mechanism. In addition, graphene-like BC(3)structure is more stretchable than other structures. Remarkably, non-equilibrium MD simulation results demonstrate ultra high TC values of graphene-like BC2, BC(3)and B(4)C(3)structures and so propose them for thermal management of polymeric materials or in nanoelectronics. Similar to the mechanical properties, graphene-like BC(3)has higher TC value than others.