Open Access

ARTICLE

Structural Evolutions of the Clusters During the Melting and Coalescence Processes

Kai Wang¹, Guojian Li¹, Qiang Wang^1,2, Huimin Wang¹, Jiaojiao Du¹, Jicheng He¹

1 Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819, China
2 Corresponding author. Email: wangq@mail.neu.edu.cn

Computers, Materials & Continua 2013, 38(2), 79-89. https://doi.org/10.3970/cmc.2013.038.079

Abstract

Study on the behaviors of the melting and coalescence of clusters in atomic scale may create new structure at nanoscale, which is a very important research field. The structural evolutions of clusters Cu₃₂₁, Co₃₂₁, and Ni₃₂₁ during their melting and coalescence processes were studied using molecular dynamics simulation with a general embedded atom method in this paper. It was found that the geometries of Cu₃₂₁ and Co₃₂₁ transformed to icosahedron from fcc near their melting points, which leads to the increase of their melting points. Concerning the coalescence, it was found that Cu atoms easily formed a coating layer on the surface of Co₃₂₁ which inhibited the formation of icosahedron in the coalesced complex. The icosahedron was formed during the coalescence of Ni₃₂₁Co₃₂₁. These results indicated that the structures were tuned by changing the thermodynamic or coalescence processes.

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Keywords

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