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Structural analysis of Ni nanoparticles in thermal cooling by molecular dynamics

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Abstract

The Sutton–Chen potential was used to simulate the process of solidification of Ni nanoparticles at temperatures ranging from 1000 to 100 K in the cooling process. The number of atoms per particle ranged from 500 to 4000. The results show an expected increase in solidification temperature with size. Analysis of the first-neighbour interatomic distance as a function of temperature showed exponential behaviour up to the phase transition. A reduction in the interatomic distance was observed at small sizes below the established lattice parameter. Characterization of the surface as a function of the number of first neighbours allowed interpretation and quantification of the surface planes as a function of particle size at low temperatures.

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Authors and Affiliations

  1. Grupo de Investigación en Ciencias Ambientales, Universidad del Quindío, 631001, Armenia, Colombia

    J D Agudelo-Giraldo & H Reyes-Pineda

  2. Departamento de Física y Matemáticas, Universidad Autónoma de Manizales, 170002, Manizales, Colombia

    J D Agudelo-Giraldo

  3. Facultad de Ciencias Básicas e Ingeniería, Universidad Católica de Pereira, 660005, Pereira, Colombia

    D F Arias-Mateus & M M Gomez-Hermida

Authors
  1. J D Agudelo-Giraldo
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  2. D F Arias-Mateus
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  3. M M Gomez-Hermida
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  4. H Reyes-Pineda
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Correspondence to J D Agudelo-Giraldo.

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Agudelo-Giraldo, J.D., Arias-Mateus, D.F., Gomez-Hermida, M.M. et al. Structural analysis of Ni nanoparticles in thermal cooling by molecular dynamics. Bull Mater Sci 46, 203 (2023). https://doi.org/10.1007/s12034-023-03037-8

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  • DOI: https://doi.org/10.1007/s12034-023-03037-8

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