Open AccessGeometrical Analysis of Crystallization of the Soft-Core Model
Author(s) -
Masaharu Tanemura,
Y. Hiwatari,
H. Matsuda,
T. Ogawa,
N. Ogita,
Akira Ueda
Publication year - 1977
Publication title -
progress of theoretical physics
Language(s) - English
Resource type - Journals
eISSN - 1347-4081
pISSN - 0033-068X
DOI - 10.1143/ptp.58.1079
Subject(s) - polyhedron , crystallization , physics , supercooling , core (optical fiber) , relaxation (psychology) , nucleus , voronoi diagram , state (computer science) , boundary (topology) , topological defect , classical mechanics , statistical physics , topology (electrical circuits) , thermodynamics , condensed matter physics , geometry , mathematical analysis , combinatorics , mathematics , optics , psychology , social psychology , algorithm , biology , microbiology and biotechnology
vVith the use of the molecular dynamics method the crystallization process from supercooled fluid states is studied for the soft-core system o£ the pair potential ¢(r) =c(o/r) 12 , which has a simple property to characterize the relaxation towards crystalline states. The Voronoi polyhedron is introduced to examine local atomic configurations from topological point of view. Certain classes of polyhedra well characterize various phases, i.e., fluid, and bee and Icc solids. The final relaxed state becomes a bee crystalline state, when the system relaxes incompletely, while it becomes an fcc when the system relaxes perfectly. A unified way of defining a nucleus during the both crystallization processes is proposed. Growth of the nucleus suffers the effect of the periodic boundary condition imposed on the system.
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