Fracture Patterns of Boron Nitride Nanotubes
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Fracture Patterns of Boron Nitride Nanotubes Eric Perim1, Ricardo Paupitz Santos2, Pedro Alves da Silva Autreto1 and Douglas S. Galvao1. 1
Instituto de Física ‘Gleb Wataghin’, Universidade Estadual de Campinas, 13083-970, Campinas, São Paulo, Brazil. 2 Departamento de Física, IGCE, Universidade Estadual Paulista, UNESP, 13506-900, Rio Claro, SP, Brazil. ABSTRACT During the last years carbon-based nanostructures (such as, fullerenes, carbon nanotubes and graphene) have been object of intense investigations. The great interest in these nanostructures can be attributed to their remarkable electrical and mechanical properties. Their inorganic equivalent structures do exist and are based on boron nitride (BN) motifs. BN fullerenes, nanotubes and single layers have been already synthesized. Recently, the fracture patterns of single layer graphene and multi-walled carbon nanotubes under stress have been studied by theoretical and experimental methods. In this work we investigated the fracturing process of defective carbon and boron nitride nanotubes under similar stress conditions. We have carried out fully atomistic molecular reactive molecular dynamics simulations using the ReaxFF force field. The similarities and differences between carbon and boron nitride fracture patterns are addressed. INTRODUCTION Two dimensional structures are receiving renewed attention since the successful isolation of graphene[1]. Among these nanostructures, nanoribbons, which consist of long and thin strips of different materials, present unusual and interesting properties[2,3] that could lead to many different technological applications. Unfortunately, the controlled nanoribbons synthesis remains a difficult challenge. Some different techniques have been investigated as possible routes to the production of these structures[4-6] and one of the most promising is the unzipping of nanotubes[7-10]. In this approach chemical and/or physical procedures are used to open nanotubes along their longitudinal axis, thus producing nanoribbons. Among the advantages of the unzipping of nanotubes as a way to producing nanorribbons are the fact that there is already a great deal of knowledge on the controlled synthesis of nanotubes and also that these methods can be applied to nanotubes of different materials, such as carbon[7,8] and boron-nitride[9,10]. Following our recent investigation of the dynamics of the unzipping process of carbon nanotubes[11] we decided to investigate and contrast the process of unzipping boron nitride nanotubes. We discuss the similarities and differences on both processes. The motivation and interest in studying these systems are addressed below. THEORY
All simulations were carried out via the classical reactive force field ReaxFF[12] as implemented in the LAMMPS package[13]. By using these procedures we were able to simulate large systems for long times while still allowing the breaking and the formation of chemical bonds. Our setup consisted of multiwalled nanotubes, the inner layers being frozen while the outermost one was fr
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