Bohayra Mortazavi

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We performed molecular dynamics (MD) simulations to investigate the mechanical properties of polycrystalline graphene. By constructing molecular models of ultra-fine-grained graphene structures, we studied the effect of different grain sizes of 1-10 nm on the mechanical response of graphene. We found that the elastic modulus and tensile strength of(More)
The first molecular dynamics (MD) study was conducted to explore mechanical-failure response of ultrafine grained single-layer boron-nitride films. We used MD simulations to construct relatively large molecular models of polycrystalline structures with random grain configurations. By applying uniaxial tensile loading, we then studied the grain size effect(More) 0927-0256/ 2015 Elsevier B.V. All rights reserved. ⇑ Corresponding author at: Institute of Structural Mechanics, Bauhaus-Universität Weimar, Marienstr. 15, D-99423 Weimar, Germany. Tel.: +49 176 68195567; fax: +49 364 358 4511. E-mail address: (B. Mortazavi). Bohayra Mortazavi(More)
We developed a multiscale approach to explore the effective thermal conductivity of polycrystalline graphene sheets. By performing equilibrium molecular dynamics (EMD) simulations, the grain size effect on the thermal conductivity of ultra-fine grained polycrystalline graphene sheets is investigated. Our results reveal that the ultra-fine grained graphene(More)
We conducted extensive molecular dynamics simulations to investigate the thermal conductivity of polycrystalline hexagonal boron-nitride (h-BN) films. To this aim, we constructed large atomistic models of polycrystalline h-BN sheets with random and uniform grain configuration. By performing equilibrium molecular dynamics (EMD) simulations, we investigated(More)
Silicene, germanene and stanene likely to graphene are atomic thick material with interesting properties. We employed first-principles density functional theory (DFT) calculations to investigate and compare the interaction of Na or Li ions on these films. We first identified the most stable binding sites and their corresponding binding energies for a single(More)
We present a theoretical study of electronic and thermal transport in polycrystalline heterostructures combining graphene (G) and hexagonal boron nitride (hBN) grains of varying size and distribution. By increasing the hBN grain density from a few percent to 100%, the system evolves from a good conductor to an insulator, with the mobility dropping by orders(More)
The most recent experimental advances could provide ways for the fabrication of several atomic thick and planar forms of boron atoms. For the first time, we explore the mechanical properties of five types of boron films with various vacancy ratios ranging from 0.1-0.15, using molecular dynamics simulations with ReaxFF force field. It is found that the(More)
Recent experimental advances for the fabrication of various borophene sheets introduced new structures with a wide range of applications. Borophene is the boron atom analogue of graphene. Borophene exhibits various structural polymorphs all of which are metallic. In this work, we employed first-principles density functional theory calculations to(More)
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship between its structure and strength. In the present study, we investigate the mechanical properties of eight different(More)