Thermal conductivity of three-dimensional metallic carbon nanostructures (T6) with boron and nitrogen dopant
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THE EUROPEAN PHYSICAL JOURNAL D
Regular Article
Thermal conductivity of three-dimensional metallic carbon nanostructures (T6) with boron and nitrogen dopant Shahram Ajori1,a , Seyed Hasan Boroushak2 , and Reza Ansari2 1 2
Department of Mechanical Engineering, Faculty of Engineering, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran Received 20 May 2020 / Received in final form 20 August 2020 / Accepted 9 October 2020 Published online 3 December 2020 c EDP Sciences / Societ`
a Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020 Abstract. In the present work, the thermal conductivity of three-dimensional metallic carbon nanostructure (T6) is investigated by employing the molecular dynamics (MD) simulations. In doing so, two different models of T6 nanostructure, i.e. beam- and plate-like, are chosen to study the effects of size and geometry on the thermal conductivity of the system. It is observed that length increase in beam-like T6 leads to a rise in the thermal conductivity. Also, higher cross-section area in equal length causes lower thermal conductivity. In the case of plate-like T6, the width increases of the structure results in a sharp reduction of the thermal conductivity. Furthermore, increasing the height of the structure in the same length and width causes a decrease in the thermal conductivity. Moreover, a beam-like T6 model is doped with different weight percentages of boron and nitrogen to study the effects of doping on the thermal conductivity. It is demonstrated that doping boron and nitrogen atoms in T6 nanostructure decreases the thermal conductivity drastically.
1 Introduction Carbon nanostructures as one of the major elements in science and technology have shown prominent mechanical, chemical and electrical properties [1–10]. These specific characteristics have made them a promising choice in various fields. Through the years of studies on these nanostructures, metallic carbon has received extensive considerations because of its splendid characteristics such as superconductivity [11,12], phonon-plasmon resistance [13], and being an effective catalyst [14]. Also, these outstanding properties can be useful in applying carbon nanostructures in nanoelectromechanical systems (NEMS). However, most of the 1D and 2D carbon systems are non-metallic or semi-metallic. Among them, armchair carbon nanotubes and graphene are metallic and semi-metallic, respectively [15–17]. Hence, several researches have been conducted to discover other metallic carbon form and allotropes such as K4 phase [18–20], porous T-carbon [21], L- and Y-carbon [22,23], dense coldcompressed graphite [24], and some others [25–34] are among these newly found carbon nanostructures. All the aforementioned carbon allotropes are non-metallic, except K4-phase which does not have mechanical and dynamic stability. Recently, a unique three-dimensional metallic carbon form, known as T6, has been discovered; and it a
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