Molecular dynamics study of melting, crystallization and devitrification of nickel nanoparticles

G.M. Poletaev ORCID logo , Y.Y. Gafner, S.L. Gafner show affiliations and emails
Received 17 June 2023; Accepted 03 July 2023;
Citation: G.M. Poletaev, Y.Y. Gafner, S.L. Gafner. Molecular dynamics study of melting, crystallization and devitrification of nickel nanoparticles. Lett. Mater., 2023, 13(4) 298-303
BibTex   https://doi.org/10.22226/2410-3535-2023-4-298-303

Abstract

The difference between the mechanisms of crystallization of nanoparticles upon cooling from the melt and upon heating from low temperatures during devitrification is studiedThe processes of melting, crystallization and devitrification of nickel nanoparticles were studied by molecular dynamics. The influence of particle size and the rate of temperature change during heating or cooling were considered. At a cooling rate of 1013 K / s, crystallization did not have time to occur in the model used, but at a rate of 1012 K / s, a nickel particle crystallized with the formation of a nanocrystalline structure. It is shown that the changes in the melting, crystallization, and devitrification temperatures relative to the ones in the bulk material are inversely proportional to the particle diameter (subject to a correction that takes account for the finite width of the surface layer): as the particle size decreases and, accordingly, the free surface fraction increases, the melting temperatures during heating and crystallization temperature during cooling decrease, while the devitrification temperature increases. The main difference between the mechanisms of crystallization upon cooling from the melt and upon devitrification during heating from the glassy state is that, in the first case, stable crystalline nuclei are predominantly formed in the volume of the particle, while upon devitrification (at comparatively lower temperatures), nuclei are formed more often near the surface of the particle.

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Funding

1. Russian Science Foundation - 23-12-20003