Mechanical properties and fracture dynamics of silicene membranes

Author(s)

Botari, T. ^[1] ; Perim, E. ^[1] ; Autreto, P. A. S. ^[1] ; van Duin, A. C. T. ^[2] ; Paupitz, R. ^[3] ; Galvao, D. S. ^[1]

Affiliation

^[1] Univ Estadual Campinas, Inst Fis Gleb Wataghin, BR-13083970 Campinas, SP - Brazil

^[2] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16801 - USA

^[3] Univ Estadual Paulista, Dept Fis, BR-13506900 Rio Claro, SP - Brazil

• Document type: Journal article
• Source: Physical Chemistry Chemical Physics; v. 16, n. 36, p. 19417-19423, 2014.
• Web of Science Citations: 31

Abstract

As graphene has become one of the most important materials, there is renewed interest in other similar structures. One example is silicene, the silicon analogue of graphene. It shares some of the remarkable graphene properties, such as the Dirac cone, but presents some distinct ones, such as a pronounced structural buckling. We have investigated, through density functional based tight-binding (DFTB), as well as reactive molecular dynamics (using ReaxFF), the mechanical properties of suspended single-layer silicene. We calculated the elastic constants, analyzed the fracture patterns and edge reconstructions. We also addressed the stress distributions, unbuckling mechanisms and the fracture dependence on the temperature. We analysed the differences due to distinct edge morphologies, namely zigzag and armchair. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 13/09536-0 - Development and applications for reactive potentials in the study of molecular systems
• Grantee: Ricardo Paupitz Barbosa dos Santos
• Support Opportunities: Scholarships abroad - Research