Stages of melting of graphene model in twodimensional space

Abstract : Spontaneous melting of a perfect crystalline graphene model in 2D space is studied via molecular dynamics simulation. Model containing 104 atoms interacted via long-range bond-order potential (LCBOP) is heated up from 50 to 8,450 K in order to see evolution of various thermodynamic quantities, structural characteristics and occurrence of various structural defects. We find that spontaneous melting of our graphene model in 2D space exhibits a first-order behaviour of the transition from solid 2D graphene sheet into a ring-like structure 2D liquid. Occurrence and clustering of Stone–Wales defects are the first step of melting process followed by breaking of C–C bonds, occurrence/growth of various types of vacancies and multimembered rings. Unlike that found for melting of a 2D crystal with an isotropic bonding, these defects do not occur homogeneously throughout the system, they have a tendency to aggregate into a region and liquid phase initiates/grows from this region via tearinglike or crack-propagation-like mechanism. Spontaneous melting point of our graphene model occurs at Tm = 7,750 K. The validity of classical nucleation theory and Berezinsky–Kosterlitz–Thouless–Nelson–Halperin–Young (BKTNHY) one for the spontaneous melting of our graphene model in strictly 2D space is discussed.
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Submitted on : Thursday, June 9, 2016 - 1:56:07 PM
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van Hoang Vo, Thi Cam Tuyen Le, Quy-Dong To. Stages of melting of graphene model in twodimensional space. Philosophical Magazine, Taylor & Francis: STM, Behavioural Science and Public Health Titles, 2016, ⟨10.1080/14786435.2016.1185183⟩. ⟨hal-01329364⟩

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