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Structural Evolutions of the Clusters During the Melting and Coalescence Processes

Kai Wang1, Guojian Li1, Qiang Wang1,2, Huimin Wang1, Jiaojiao Du1, Jicheng He1
Key Laboratory of Electromagnetic Processing of Materials (Ministry of Education), Northeastern University, Shenyang 110819, China
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.

Keywords

Cluster, coalescence, melting, molecular dynamics simulation.

Cite This Article

K. . Wang, G. . Li, Q. . Wang, H. . Wang and J. . Du, "Structural evolutions of the clusters during the melting and coalescence processes," Computers, Materials & Continua, vol. 38, no.2, pp. 79–89, 2013.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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