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About this Abstract
Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Expanding Insights into Disconnections
Author(s) Spencer L. Thomas, Jason Trelewicz
On-Site Speaker (Planned) Spencer L. Thomas
Abstract Scope The Disconnection Model, which most notably explains shear-induced grain boundary migration, has ushered in a new understanding of grain boundary migration and sliding in general. However, we still only have a nascent understanding of disconnections themselves. This work reveals, via a combination of atomistic simulation and Kinetic Monte Carlo, many nuances of disconnection behavior – measuring disconnection energetics and mobility, size and doping effects, the effect of metastable grain boundary structures, and the behavior of disconnections on faceted asymmetric tilt grain boundaries. In particular, shear-coupled migration can be induced by differences in disconnection mobility rather than energetics; this can introduce sharp temperature dependence on grain boundary migration and sliding behavior.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, Other

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An Atomistic Approach of the Impact of Hydrogen on the Formation of Vacancy Clusters in Fcc Metals
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Assessment of Spinodal Decomposition in Cr-W Based Smart and High-entropy Alloys from First-principles Modelling
Atomistic Modelling of Thin Film Growth
Characterization of Grain Boundary Phase Transformations
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Constructing Defect Phase Diagrams from Ab Initio Calculations and CALPHAD Concepts
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Data-driven Models of Plasticity and Thermodynamics: Discrete and Continuous State Spaces
Deducing Surface-scale Chemical Conditions from Equilibrium Nanoparticle Shapes
Development of Continuous Cluster Activation Method and Its Application to Grain Growth
DFT Study of the NiTi-X Systems for Shape Memory Alloys (SMAs) Design
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