Conference Tools for 2022 TMS Annual Meeting & Exhibition

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About this Abstract
Meeting	2022 TMS Annual Meeting & Exhibition
Symposium	Hume-Rothery Symposium on Connecting Macroscopic Materials Properties to Their Underlying Electronic Structure: The Role of Theory, Computation, and Experiment
Presentation Title	Diffusion in Stationary and Moving Interfaces in Alloys
Author(s)	Raj K. Koju, Ian Chesser, Yuri Mishin
On-Site Speaker (Planned)	Yuri Mishin
Abstract Scope	While it is well-established that atoms diffuse along interfaces much faster than in the perfect lattice, atomistic understanding of this “short-circuit” diffusion phenomenon remains incomplete. We will discuss several topics related to interface diffusion: atomic mechanisms of grain boundary (GB) diffusion, the effect of GB segregation on the GB diffusion, and the role of GB diffusion in the solute drag. These effects are studied by atomistic computer simulations combining molecular dynamics, Monte Carlo methods, and other computational approaches. It is shown that solute segregation can cause acceleration or retardation of GB diffusion, depending on the system’s thermodynamics, GB structure, and the segregation mechanism. In a solute-drag study, the drag force has been investigated systematically as a function of temperature, alloy composition, and the GB velocity. GB diffusion coefficients and diffusion mechanisms are compared with those for metal/semiconductor phase boundaries with different orientation relationships between the phases.
Proceedings Inclusion?	Planned:
Keywords	Computational Materials Science & Engineering, Modeling and Simulation, Thin Films and Interfaces

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