|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Methods for Spatio-temporal Scale-bridging: from Atomistics to Mesoscale
||Quasiparticle Approach to Diffusional Atomic Scale Self-Assembly of Complex Structures
||Helena Zapolsky, Mykola Lavrskyi, Armen Khachaturyan
|On-Site Speaker (Planned)
A self-organization is an universal phenomenon in nature and, in particular, is highly important in materials systems. We propose a new atomic scale approach to this problem allowing an investigation of a diffusional self-organization of atoms in continuum space during diffusional times. This became possible thanks to the use of two novelties, a concept of quasiparticles, fratons, for a description of dynamic degrees of freedom and formulation of a cluster model Hamiltonian taking into account a directionality, length and strength of interatomic bonds. The approach is successfully tested for representative cases chosen to illustrate its advantages, predictive power and achievable level of complexity of self-assembled structures. This was obtained by a choice of random atomic distribution in an initial state, which by definition has no features predetermining the results of self-assembling, and incorporating different geometries of interatomic bonding in the model Hamiltonian.
||Planned: A print-only volume