{"title":"Edge effects on the melting process of two-dimensional hexagonal boron nitride","authors":"Hang T. T. Nguyen","doi":"10.1007/s11051-024-06108-x","DOIUrl":null,"url":null,"abstract":"<div><p>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.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"26 8","pages":""},"PeriodicalIF":2.1000,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-024-06108-x","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
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.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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