Modeling Of Engineering And Biomedical Sciences

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Atomistic modeling of BN nanofillers: a review Rajesh Kumar* and Avinash Parashar Department of Mechanical and Industrial Engineering Indian Institute of Technology, Roorkee - 247667, India * Corresponding author: E-Mail: rajeshpawar4u@gmail.com, Ph.: +91-1332-284801 ABSTRACT Due to their exceptional mechanical properties, thermal conductivity and electrically insulating property, boron nitride nanotubes and nanosheets have promising applications in the field of engineering and biomedical sciences. Accurate modeling of failure or fracture in a nanomaterials inherently involves coupling of atomic domains of crack, voids as well as deformation mechanism originating from grain boundaries. This review highlights the recent progress made in the atomistic modeling of boron nitride nanofillers. Continuous improvements in computational power and parallel processing have made it possible to study structural properties of these nanofillers in atomistic state. These atomistic simulations are emerging as viable alternatives to time consuming and costly experimental means. Keywords: Boron nitride; nanofillers; finite element; density functional theory; molecular dynamics; Tersoff potential; hybrid nanostructures 1.0 Introduction Boron nitride (BN) is a lab-grown binary compound consisting of equal number of boron (B) and nitrogen (N) atoms. BN crystallizes either as a hexagonal layered structure or as a tetrahedral linked structure, similar to that of graphite and diamond
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