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Meeting

2027 TMS Annual Meeting & Exhibition

Symposium

Computational Discovery and Design of Materials

Presentation Title

Collective motion of screw dislocations in α-Fe and its effect on Peierls stress

Author(s)

Jiaqi Sun, Nicholas Taormina, Boyang Gu, Youping Chen

On-Site Speaker (Planned)

Jiaqi Sun

Abstract Scope

The collective motion of dislocations is one of the most prominent explanations proposed for the large discrepancy between the Peierls stress of screw dislocations in body-centered cubic iron computed from atomistic simulations and experimentally measured values. Experimental specimens inevitably contain multiple interacting dislocations, whereas simulations typically consider a single isolated dislocation. Direct simulation of such collective effects has remained challenging, as capturing multiple dislocations and their long-range interactions requires domain sizes beyond the reach of conventional tools like molecular dynamics. In this talk, we present a study employing the Concurrent Atomistic Continuum (CAC) method to simulate the collective behavior of multiple screw dislocations in large-scale bcc iron single crystals. By changing the dislocation spacing, we quantify the influence of collective behavior on the effective Peierls stress and identify the critical spacing where collective behavior emerges. These results help bridge the long-standing gap between simulation and experimental results.

Proceedings Inclusion?

Planned:

Keywords

Modeling and Simulation, Computational Materials Science & Engineering,

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