Program

O.8 -- Oral, IWTCP-3

Date: Wednesday, 29 July 2015

Time: 15h10 - 15h30

THE EVOLUTION OF MELTING PROCESS OF GRAPHENE NANORIBBONS

Nguyen Thi Thuy Hang

Department of Applied Physics, Institute of Technology, National University of Hochiminh City, 268 Ly Thuong Kiet Str., Distr. 10, Hochiminh City, Vietnam

Melting of graphene nanoribbons model in 2D space is studied via molecular dynamics simulation. Model containing 104 atoms interacted via long-range bond-order potential (LCBOP, J.H. Los, A. Fasolino, Phys. Rev. B 68, 024107 (2003)) is heated up from 300 K to 10000 K in order to see the evolution of various thermodynamic quantities, structural characteristics, occurrence of various structural defects upon heating to a molten state. Temperature dependence of total energy exhibits a first-order-like behavior of the transition at a melting point. Heat capacity of the system exhibits a single peak at around the melting point. Occurrence and clustering of Stone-Wales (SW) defects are the first step of melting process following by breaking of C-C bonds, occurrence/growth of various types of vacancies and multi-memberred rings. Melting point of graphene nanoribbons in 2D space is rather high due to constraint of the 2D space.

Presenter: Nguyen Thi Thuy Hang