|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Atomistic Modeling of Point Defects Absorption and Diffusion in α –iron Grain Boundaries
||Helena Zapolsky, Antoine Vaugeois, Renaud Patte
|On-Site Speaker (Planned)
Point defect sinks, such as individual dislocations or grain boundaries, play a crucial role in embrittlement, swelling, or non-equilibrium solute segregation driven by the point defect fluxes. These phenomena are
especially important in irradiated materials.
Recently we proposed a new modelling technique, Quasiparticle approach (QA), that naturally incorporate structural and elastic properties of system and allows to model the phenomena which take place at interfaces. In this theory we (i) introduced a characterization of a multiatomic system in terms
of quasiparticles named fratons, (ii) proposed a new simple form of phenomenological model potentials describing a directionality and strength of atom-atom bonding, and (iii) used the kinetic equations of the
Atomic Density Field (ADF) theory describing the atomic scale diffusion.
In this paper, a way of describing self point defects using QA is proposed. Using this new development of the QA, both vacancy and self-interstitial absorption by grain boundaries is modeled.
||Planned: Supplemental Proceedings volume