Paper Info
Title
A novel delaunay simplex technique for detection of crystalline nuclei in dense packings of spheres
Abstract
The paper presents a new approach for revealing regions (nuclei) of crystalline structures in computer models of dense packings of spherical atoms using the Voronoi-Delaunay method. A simplex Delaunay, comprised of four atoms, is a simplest element of the structure. All atomic aggregates in an atomic structure consist of them. A shape of the simplex and the shape of its neighbors are used to determine whether the Delaunay simplex belongs to a given crystalline structure. Characteristics of simplexes defining their belonging to FCC and HCP structures are studied. Possibility to use this approach for investigation of other structures is demonstrated. In particular, polytetrahedral aggregates of atoms untypical for crystals are discussed. Occurrence and growth of regions in FCC and HCP structures is studied on an example of homogeneous nucleation of the Lennard-Jones liquid. Volume fraction of these structures in the model during the process of crystallization is calculated.
Year
DOI
Venue
2005
10.1007/11424758_84
ICCSA (1)
Keywords
Field
DocType
voronoi-delaunay method,dense packing,novel delaunay simplex technique,new approach,crystalline structure,delaunay simplex,atoms untypical,crystalline nucleus,simplex delaunay,atomic structure,hcp structure,lennard-jones liquid,atomic aggregate,lennard jones,volume fraction,computer model
Discrete mathematics,Chemical physics,Nucleation,Close-packing of equal spheres,Atom,Cubic crystal system,Crystallization,Simplex,Voronoi diagram,Geometry,Mathematics,Delaunay triangulation
Conference
Volume
Issue
ISSN
7
3
1229-9162
ISBN
Citations 
PageRank 
3-540-25860-4
3
0.84
References 
Authors
0
3
Name
Order
Citations
PageRank
A. V. Anikeenko163.44
M. L. Gavrilova2588.23
N. N. Medvedev3294.09