Molecular dynamics simulation of melting of 2D glassy monatomic system

Tranh, Duong Thi Nhu; Hoang, Vo Van; Hanh, Tran Thi Thu

doi:10.1088/2053-1591/aaa7a5

Cited by 3 publications

(3 citation statements)

References 48 publications

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“…To quantitatively determine the melting temperature of nanostructures, the root-mean-square relative bond-length variance (Lindemann criterion [50,51]) is considered to be a reasonable computational method. To date, the Lindemann criterion has been utilized to evaluate the melting temperature of 3D bulk systems [52] and 2D materials [53] from MD and Monte Carlo simulations. Therefore, the distance-fluctuation of the Lindemann index (LI) is employed to determine the melting temperature of SWF n and OLF n .…”

Section: Lindemann Indexmentioning

confidence: 99%

Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study

Fu¹,

Xu²,

Shi³

et al. 2022

J. Phys.: Condens. Matter

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The melting thermodynamic characteristics of 2- to 20-layered onion-like fullerenes (OLFn) (C60@C240 to C60@···@C6000···@C24000) are comprehensively explored using first-principles-based ReaxFF atomistic simulations and random forest machine learning (RF ML). It is revealed that OLFn shows lower thermal stability than the counterparts of single-walled fullerenes (SWFn). The melting point of SWFn increases monotonically with increasing size, whereas for OLFn, an unusual size-dependent melting point is observed; OLFn with intermediate size shows the highest melting point. For small OLFn, the melting occurs from the inner to the outer, whereas for large OLFn, it nucleates from the inner to the outer and to intermediate fullerenes. The melting and erosion behaviors of both SWFn and OLFn are mainly characterized by the nucleation of non-hexagons, nanovoids, carbon chains and emission of C2. RF ML model is developed to predict the melting points of both SWFn and OLFn. Moreover, the analysis of the feature importance reveals that the Stone-Wales transformation is a critical pathway in the melting of SWFn and OLFn. This study provides new insights and perspectives into the thermodynamics and pyrolysis chemistry of fullerenic carbons, and also may shed some lights onto the understanding of thermally-induced erosion of carbon-based resources and spacecraft materials.

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Section: Lindemann Indexmentioning

confidence: 99%

Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study

Fu¹,

Xu²,

Shi³

et al. 2022

J. Phys.: Condens. Matter

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“…It makes them much worse glass-formers comparing to the three dimensional (3D) ones [6]. However, some models do demonstrate glass transition even in monatomic 2D system [7][8][9]. Refs.…”

Section: Introductionmentioning

confidence: 99%

“…Refs. [7][8][9] studies the so-called Lennard-Jones-Gauss system (LJG). This is the system of particles interacting via the pair potential which consists of two parts: Lennard-Jones one and a Gaussian step.…”

Section: Introductionmentioning

confidence: 99%

Glass transition in a two-dimensional core-softened system

Fomin¹,

Tsiok²,

Рыжов³

2020

RENSIT

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In the present paper we study a phase diagram of a model core-softened system in two dimensions. Previous studies of this system shown that the phase diagram of this system contains several ordered phases (low and high-density triangular phases, square phase and dodecagonal quasicrystal). However, there is a region of (P,T) parameters where the structure has not been identified. In the present paper we study the structure and dynamical properties of the system in this region and show that it experiences glass transition. Basing on the temperature dependence of the diffusion coefficient we estimate the glass transition temperature and place it on the phase diagram.

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Thermally induced hex-graphene transitions in 2D carbon crystals

Liu

et al. 2022

Nanotechnology Reviews

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Resourceful beyond-graphene two-dimensional (2D) carbon crystals have been proposed/synthesized; however, the fundamental knowledge of their melting thermodynamics remains lacking. Here, the structural and thermodynamic properties of nine contemporary 2D carbon crystals upon heating are investigated using first-principle-based ReaxFF molecular dynamics simulations. Those 2D carbon crystals show distinct evolution of energetic and Lindemann index that distinguish their thermal stabilities. There are two or three critical temperatures at which structural transformation occurs for non-hexagon-contained 2D carbon allotropes. Analysis of polygons reveals that non-hexagon-contained 2D carbon crystals show thermally induced hex-graphene transitions via mechanisms such as bond rotations, dissociation, and reformation of bonds. The study provides new insights into the thermodynamics and pyrolysis chemistry of 2D carbon materials, as well as structural transitions, which is of great importance in the synthesis and application of 2D materials in high-temperature processing and environment.

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Molecular dynamics simulation of melting of 2D glassy monatomic system

Cited by 3 publications

References 48 publications

Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study

Size-dependent melting of onion-like fullerenic carbons: a molecular dynamics and machine learning study

Glass transition in a two-dimensional core-softened system

Thermally induced hex-graphene transitions in 2D carbon crystals

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