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Meeting	2025 TMS Annual Meeting & Exhibition
Symposium	Bridging Scale Gaps in Multiscale Materials Modeling in the Age of Artificial Intelligence
Presentation Title	Computational Studies on Statistical Features of Dislocation Glide Energetics in Refractory Complex Concentrated Alloys
Author(s)	Jierui Zhao, Yang Chen, Liang Qi
On-Site Speaker (Planned)	Jierui Zhao
Abstract Scope	Single-phase Refractory complex concentrated alloys (RCCAs) are increasingly valued for their excellent mechanical properties. Local chemical concentration fluctuations (LCF), including short-range ordering (SRO) where preferential interatomic bonds form, significantly impact the energy landscape for dislocation glide and strengthening mechanisms in RCCAs. This study aims to elucidate how LCF and SRO influence the distribution of the kink pair formation and kink migration barriers for screw dislocations in representative RCCAs. Hybrid Monte Carlo-Molecular Dynamics simulations were applied to achieve SRO inside these RCCAs. The Nudged Elastic Band (NEB) method was employed to capture the minimum energy pathways for thermally activated, stress-driven processes of kink formations and migrations. Based on these statistical results of dislocation glide energetics, we develop a crystal plasticity model that bridges atomic scale and mesoscale mechanical behavior to predict the strengths of RCCAs under various loading conditions.
Proceedings Inclusion?	Planned:
Keywords	High-Entropy Alloys, Mechanical Properties,

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