Size and shape-dependent thermodynamic properties of nickel nanoparticles: impact of carbon impurity

IF 2.1 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Nanoparticle Research Pub Date : 2024-11-30 DOI:10.1007/s11051-024-06188-9

Nguyen Trong Tam, Le Thu Lam, Doan Quoc Khoa, Ho Khac Hieu

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引用次数: 0

Abstract

Based on the bond energy model, we investigate the particle size and shape effects on the melting temperature, Debye temperature, and specific heat at constant pressure of Ni nanoparticles with carbon impurity. We have derived analytical expressions for these thermodynamic quantities as functions of the size and shape of nanoparticles. Numerical calculations have been implemented for nickel nanoparticles with carbon impurity up to 20 nm of size. Our theoretical melting temperatures are compared with molecular dynamics simulations showing the good agreement. Our research indicates that the Debye temperature and melting temperature of nickel nanoparticles increase rapidly while the specific heat decreases significantly for particle diameters smaller than 5 nm. At larger sizes, these thermodynamic quantities gradually approach saturation values of bulk material. This indicates that surface area plays an important role in the thermodynamic properties of nickel nanoparticles. And carbon substitution leads to a reduction in the values of the studied thermodynamic quantities.

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来源期刊

Journal of Nanoparticle Research 工程技术-材料科学：综合

CiteScore

4.40

自引率

4.00%

发文量

198

审稿时长

3.9 months

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.