|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||Quasiparticle Approach to Diffusional Atomic-scale Kinetics in Complex Structures
||Helena Zapolsky, Mykola Lavrskyi, Gilles Demange, Armen Khachaturyan, Renaud Patte
|On-Site Speaker (Planned)
With the rapid development of nanotechnology, materials science is confronted with the need for an increasingly precise control of final product at nanoscale. It can be met efficiently only by achieving a thorough understanding of physical phenomena at atomic scale. Our goal was to develop a new theory that provides a computationally effective approach to this problem. In this new theory, called the quasiparticle approach, two novelties have been introduced, 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. In this paper the results of modelling of different challenging phenomena as solute segregation at grain boundaries, growth of graphene on Ni surface or self-assembly of hexagonal structure with four different kinds of molecules will be discussed.
||Planned: Supplemental Proceedings volume