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 probl...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.展开更多
基金supported in part by the grant from the French National Agency for the Research(ANR)project‘Spiderman’.
文摘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.
