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Size-dependent melting and coalescence of tungsten nanoclusters via molecular dynamics simulation
C. M. Liu; C. Xu; Y. Cheng; X. R. Chen; L. C. Cai
2013
Source PublicationPhysical Chemistry Chemical Physics
ISSN1463-9076
Volume15Issue:33Pages:14069-14079
AbstractWe obtained the melting temperatures of the W nanoclusters with diameters in the range of 2.5-5.0 nm which manifest the good linear fitting to the size of nanoclusters (N-1/3). Four different initial configurations at each size produce nearly the same melting points, with the maximum discrepancies less than 40 K. The extrapolated bulk melting point 4210 K is lower than the simulated bulk value 4520 K. Surface premelting is detected by density profiles, deformation parameters and bond orientational order parameters. Moreover, by dividing particles into surface and subsurface layers, we analyzed the different behaviors of the inner and outer shell atoms during melting in detail. During coalescence of W nanoclusters (W-N + W-N -> W-2N), the shape change is along the path of peanut -> rod-like -> spherical -> liquid structure. The obtained melting points from W-2N are in good agreement with those from W-N + W-N, indicating that melting temperatures are mainly relevant to the number of atoms, and nearly not affected by the different surface areas in nanoclusters.
description.department[liu, chun-mei ; xu, chao ; cheng, yan ; chen, xiang-rong] sichuan univ, inst atom & mol sci, chengdu 610064, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [cai, ling-cang] china acad engn phys, natl key lab shock wave & detonat phys, inst fluid phys, mianyang 621900, peoples r china. ; cheng, y (reprint author), sichuan univ, inst atom & mol sci, chengdu 610064, peoples r china. ; ycheng@scu.edu.cn ; x.r.chen@qq.com
KeywordNanoparticles Crystallization Liquid
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71357
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
C. M. Liu,C. Xu,Y. Cheng,et al. Size-dependent melting and coalescence of tungsten nanoclusters via molecular dynamics simulation[J]. Physical Chemistry Chemical Physics,2013,15(33):14069-14079.
APA C. M. Liu,C. Xu,Y. Cheng,X. R. Chen,&L. C. Cai.(2013).Size-dependent melting and coalescence of tungsten nanoclusters via molecular dynamics simulation.Physical Chemistry Chemical Physics,15(33),14069-14079.
MLA C. M. Liu,et al."Size-dependent melting and coalescence of tungsten nanoclusters via molecular dynamics simulation".Physical Chemistry Chemical Physics 15.33(2013):14069-14079.
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