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Effects of Spin Excitation on the Dislocation Dynamics in Body-Centered Cubic Iron

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1 College of industrial technology, 1-27-1 Nishikoya, Amgasaki, Hygo, 661-0047, Japan

* Corresponding Author: Hideki Mori. Email:

The International Conference on Computational & Experimental Engineering and Sciences 2024, 32(1), 1-1. https://doi.org/10.32604/icces.2024.012935

Abstract

To design the mechanical strength of iron, it is very important to clarify the detail of dislocation dynamics in Body-Centered Cubic (BCC) Iron. The dislocation core structures are typically confined to the nanometer scale.
This implies that the resistance force from discrete atomic columns has a direct bearing on dislocation mobility.
Recently, we've developed a high-fidelity inter-atomic potential leveraging neural networks built upon density functional theory (DFT) data. By conducting dislocation dynamics simulations, we've addressed shortcomings inherent in classical inter-atomic potential approaches. Nonetheless, a significant challenge persists: a three- to four-fold deviation exists between DFT calculations and experimental results regarding screw dislocation mobility.
In this investigation, we're crafting an inter-atomic potential that integrates spin degrees of freedom. With this constructed potential, we aim to explore the impact of Spin Excitation on the dislocation dynamics in BCC iron.

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