Modeling Of Engineering And Biomedical Sciences
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:
[email protected], 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
1.0Introduction
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