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Characteristics of local atomic configurations in ball‐milled fullerenes
Author(s) -
Rud A. D.,
Kirian I. M.,
Nikonova R. M.,
Lad'yanov V. I.,
Lakhnik A. M.
Publication year - 2016
Publication title -
materialwissenschaft und werkstofftechnik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.285
H-Index - 38
eISSN - 1521-4052
pISSN - 0933-5137
DOI - 10.1002/mawe.201600492
Subject(s) - fullerene , sphericity , voronoi diagram , materials science , reverse monte carlo , ball mill , amorphous solid , polyhedron , ball (mathematics) , crystal structure , monte carlo method , molecular dynamics , chemical physics , crystallography , nanotechnology , composite material , computational chemistry , chemistry , geometry , mathematics , neutron diffraction , statistics , organic chemistry
Structural changes occurring in C 60 fullerenes after ball‐milling processing were studied. The quantitative characteristics of the local atomic configurations were reconstructed by the reverse Monte Carlo method in the structure of pristine and ball‐milled fullerenes C 60 , respectively. It is shown that 3‐fold atomic rings, indicating complete amorphization of crystalline fullerenes, are dominant in the structure of material after 14 h treatment. The behavior of the distribution of the sphericity coefficient of Voronoi polyhedra validates a gradual structural disordering of molecular crystal of C 60 and, respectively, the formation of amorphous carbon with randomly arranged close‐packed structure after continuous ball‐milling treatment.