期刊
NPJ COMPUTATIONAL MATERIALS
卷 2, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/npjcompumats.2015.13
关键词
-
资金
- French National Agency for the Research (ANR)
A self-organisation is an universal phenomenon in nature and, in particular, is highly important in materials systems. Our goal was to develop a new theory that provides a computationally effective approach to this problem. In this paper a quasiparticle theory of a diffusional self-organisation of atoms in continuum space during the diffusional time scale has been introduced. This became possible due to two novelties, a concept of quasiparticles, fratons, used for a description of dynamic degrees of freedom and model Hamiltonian taking into account a directionality, length and strength of interatomic bonds. To illustrate a predictive power and achievable level of complexity of self-assembled structures, the challenging cases of self-assembling of the diamond, zinc-blende, helix and double-helix structures, from a random atomic distribution, have been successfully modelled. This approach opens a way to model a self-assembling of complex atomic and molecular structures in the atomic scale during diffusional time.
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