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About this Abstract
Meeting	2025 TMS Annual Meeting & Exhibition
Symposium	Bridging Scale Gaps in Multiscale Materials Modeling in the Age of Artificial Intelligence
Presentation Title	Molecular dynamic studies of strain rate effects on screw dislocation mobility in bcc metals
Author(s)	Subhendu Chakraborty, Liang Qi
On-Site Speaker (Planned)	Subhendu Chakraborty
Abstract Scope	There is a significant discrepancy between the critical resolved shear stress(CRSS) for the glide of the screw dislocation in BCC metal that has been calculated using Molecular Dynamics(MD) and the experimentally observed yield stress in the same material. A substantial portion of this discrepancy could originate from the high deformation rate applied in the MD simulations to deform the material. In this work, we present our findings on screw dislocation mobility in BCC metals at a low rate of deformation using accelerated Molecular Dynamics. Hyperdynamics is used as the base model for this purpose. A novel collective variable is designed to characterize the core of the screw dislocation within BCC crystal. Results will be provided for pure Nb and Mo as well as the effect of different alloying elements with these materials on the mobility of screw dislocation.
Proceedings Inclusion?	Planned:
Keywords	Mechanical Properties, Modeling and Simulation, High-Entropy Alloys

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