Electrical Steel: An investigation into the brittleness of the Fe-Si alloy

TL;DR

This study investigates the atomic crystal structures of electrical steel to understand its brittleness, using ab initio simulations to identify stable, anisotropic crystals with negative formation energy.

Contribution

It introduces a method to explore potential crystal structures of electrical steel using ab initio simulations, aiming to explain its brittleness.

Findings

Identified potential stable crystal structures with negative formation energy.

Proposed that anisotropic structures may explain brittleness.

Open-source project inviting community contributions.

Abstract

In this paper, we'll hunt for ordered crystal structures that may be stable, and that would explain the brittleness of electrical steel. I.e we wish to find crystals with negative formation energy, if it turns out that these structures are very anisotropic that would be an indication of brittleness (as a ductile material will generally be homogeneous). We'll do this by exploiting the advantage that ab initio simulations (done using Quantum ESPRESSO (opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization) give full control over defining the crystal: We'll tell exactly where we want to have every atom, and with DFT we'll calculate the internal energy that corresponds to such a crystal. The whole project is open source on github and as we haven't found the answer yet, everyone who is interested is welcome to contribute.