Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence

Abstract Motivated by the structure evolution experiments of Janus NiAu nanoparticles (NPs), we present a detailed study on the thermodynamic evolution of Ni and Au NPs with different ratios of Au and Ni through the molecular dynamics (MD) simulations. It is found that, for fixed Ni particle size (5...

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Autores principales:	Bangquan Li, Jing Li, Xiaoqiang Su, Yimin Cui
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/0b6d6c0a837146dc9c7bcb4d89d9776a
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spelling	oai:doaj.org-article:0b6d6c0a837146dc9c7bcb4d89d9776a2021-12-02T16:06:41ZMolecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence10.1038/s41598-021-94822-02045-2322https://doaj.org/article/0b6d6c0a837146dc9c7bcb4d89d9776a2021-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-94822-0https://doaj.org/toc/2045-2322Abstract Motivated by the structure evolution experiments of Janus NiAu nanoparticles (NPs), we present a detailed study on the thermodynamic evolution of Ni and Au NPs with different ratios of Au and Ni through the molecular dynamics (MD) simulations. It is found that, for fixed Ni particle size (5.8 nm in diameter), the energy variation with the increasing temperature is related to the Au sizes (1.5–9.6 nm in diameter), due to the diverse atomic segregation modes. For a small Au particle, due to lattice induction, the structure will change from order to disorder and then to order. The interface defects of the merging NPs could be automatically eliminated by coalescence processes. The change in energy as the temperature increases is similar to that of monometallic NPs. For larger Au particles, the irregular variation of energy occurs and the atomic energy experience one or two reductions at least with the increase of the temperature. The segregation of Au atoms to the surface of Ni particle is dominant during the continuous heating process. The coalescence processes of Au atoms strongly determine the final morphology of the particles. Dumbbell-like, Janus and eccentric core–shell spherical structures could be obtained during the heating process. Our results will provide an effective approach to the design of novel materials with specific properties through thermal control.Bangquan LiJing LiXiaoqiang SuYimin CuiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Bangquan Li Jing Li Xiaoqiang Su Yimin Cui Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
description	Abstract Motivated by the structure evolution experiments of Janus NiAu nanoparticles (NPs), we present a detailed study on the thermodynamic evolution of Ni and Au NPs with different ratios of Au and Ni through the molecular dynamics (MD) simulations. It is found that, for fixed Ni particle size (5.8 nm in diameter), the energy variation with the increasing temperature is related to the Au sizes (1.5–9.6 nm in diameter), due to the diverse atomic segregation modes. For a small Au particle, due to lattice induction, the structure will change from order to disorder and then to order. The interface defects of the merging NPs could be automatically eliminated by coalescence processes. The change in energy as the temperature increases is similar to that of monometallic NPs. For larger Au particles, the irregular variation of energy occurs and the atomic energy experience one or two reductions at least with the increase of the temperature. The segregation of Au atoms to the surface of Ni particle is dominant during the continuous heating process. The coalescence processes of Au atoms strongly determine the final morphology of the particles. Dumbbell-like, Janus and eccentric core–shell spherical structures could be obtained during the heating process. Our results will provide an effective approach to the design of novel materials with specific properties through thermal control.
format	article
author	Bangquan Li Jing Li Xiaoqiang Su Yimin Cui
author_facet	Bangquan Li Jing Li Xiaoqiang Su Yimin Cui
author_sort	Bangquan Li
title	Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
title_short	Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
title_full	Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
title_fullStr	Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
title_full_unstemmed	Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence
title_sort	molecular dynamics study on structural and atomic evolution between au and ni nanoparticles through coalescence
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0b6d6c0a837146dc9c7bcb4d89d9776a
work_keys_str_mv	AT bangquanli moleculardynamicsstudyonstructuralandatomicevolutionbetweenauandninanoparticlesthroughcoalescence AT jingli moleculardynamicsstudyonstructuralandatomicevolutionbetweenauandninanoparticlesthroughcoalescence AT xiaoqiangsu moleculardynamicsstudyonstructuralandatomicevolutionbetweenauandninanoparticlesthroughcoalescence AT yimincui moleculardynamicsstudyonstructuralandatomicevolutionbetweenauandninanoparticlesthroughcoalescence
_version_	1718384884169310208

Molecular dynamics study on structural and atomic evolution between Au and Ni nanoparticles through coalescence

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