Abstract
In this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2〈111〉 screw dislocations in α-Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.
| Original language | English |
|---|---|
| Article number | 116766 |
| Journal | Scripta Materialia |
| Volume | 266 |
| DOIs | |
| State | Published - Sep 1 2025 |
Funding
F.M. would like to thank Y. Wang (PQI) and H. Xue (UTK) for discussions and hospitality during the stay at UTK and ORNL and T. Ruh for his technical support. This work was supported by the Forschungsf\u00F6rderungsgesellschaft (FFG) project No. 878968 \u201CADAMANT\u201D, Austrian Science Fund (FWF) project No. P33491-N \u201CReCALL\u201D, FFG COMET program within K2 Integrated Computational Material, Product Engineering (IC-MPPE) (project No. 886385), and Austrian Marshall Plan Foundation. The COMET program is supported by the Austrian Federal Ministries for Climate Action, Environment, Energy, Mobility, Innovation and Technology (BMK) and for Digital and Economic Affairs (BMDW), represented by the Austrian research funding association (FFG), and the federal states of Styria, Upper Austria and Tyrol. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725, the Vienna Scientific Cluster (VSC-5) and the National Academic Infrastructure for Supercomputing in Sweden (NAISS), partially funded by the Swedish Research Council through grant agreement no. 2022-06725. The financial support by the Austrian Federal Ministry for Labour and Economy and the National Foundation for Research, Technology and Development and the Christian Doppler Research Association is gratefully acknowledged. We acknowledge AURELEO for awarding this project access to the LEONARDO supercomputer, owned by the EuroHPC Joint Undertaking, hosted by CINECA (Italy) and the LEONARDO consortium. Notice: This manuscript has been coauthored by UT-Battelle, LLC, under Contract No. DE-AC0500OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledge that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for the United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).
Keywords
- Dislocation theory
- Ferritic steels
- Iron alloys
- Magnetic properties