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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
Presentation Title Atomistic Modeling of Point Defects Absorption and Diffusion in α –iron Grain Boundaries
Author(s) Helena Zapolsky, Antoine Vaugeois, Renaud Patte
On-Site Speaker (Planned) Helena Zapolsky
Abstract Scope 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.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


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Atomic Diffusion and Its Effect on Creep Resistance of High Temperature Titanium Alloys
Atomistic Investigation of the Energetics and Atomic Structure of the Ferrite-cementite Interface in Pearlite
Atomistic Modeling of Point Defects Absorption and Diffusion in α –iron Grain Boundaries
Atomistic Simulations of the Mechanism of Twinning in FCC Metals and Microtwinning in 2-phase Superalloys
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L-19: Predicting the Electronic Structure of CeO2 Grain Boundaries for Comparison with Atomic Resolution EELS
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