Edge effects on the melting process of two-dimensional hexagonal boron nitride

The edge effects on the melting process of hexagonal boron nitride (h-BN) are studied using molecular dynamics simulation. First, the free-standing h-BN configuration containing 10,000 atoms is studied with different armchair/zigzag edge ratios to see the influence of armchair and zigzag edges of th...

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Bibliographic Details
Published in:Journal of nanoparticle research : an interdisciplinary forum for nanoscale science and technology 2024-08, Vol.26 (8), p.199, Article 199
Main Author: Nguyen, Hang T. T.
Format: Article
Language:English
Subjects:
Atomic properties
Behavior
Boron
Boron nitride
Characterization and Evaluation of Materials
Chemistry and Materials Science
Configurations
Crystals
Edge effect
Graphene
Inorganic Chemistry
Lasers
Materials Science
Melting
Molecular dynamics
Nanoribbons
Nanotechnology
Optical Devices
Optics
Phase transitions
Photonics
Physical Chemistry
Predation
Simulation
Software
Transition temperature
Transition temperatures
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Summary:The edge effects on the melting process of hexagonal boron nitride (h-BN) are studied using molecular dynamics simulation. First, the free-standing h-BN configuration containing 10,000 atoms is studied with different armchair/zigzag edge ratios to see the influence of armchair and zigzag edges of the initial configuration on the phase transition process from a crystal to a liquid state. Then, the number of atoms in this critical armchair/zigzag ratio configuration increases to find the standard number of atoms in the initial configuration. Next, the atomic melting mechanism and the phase transition temperature from crystal to liquid of the critical initial free-standing h-BN configuration are studied. Following, the armchair h-BN nanoribbon is created from the critical initial free-standing h-BN configuration to study the melting process and the atomic melting mechanism from crystal to liquid. Finally, the edge effects on the melting process are shown.
ISSN:1388-0764
1572-896X
DOI:10.1007/s11051-024-06108-x