Journal
ACTA MATERIALIA
Volume 188, Issue -, Pages 560-569Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2020.02.027
Keywords
Iron; Diffusion; Grain boundary; Interatomic potentials
Funding
- DFG [DR769/8-1]
- COMET program within the K2 Center Integrated Computational Material, Process and Product Engineering (IC-MPPE) [859480]
- Austrian Federal Ministry for Transport, Innovation and Technology (BMVIT)
- Austrian Federal Ministry for Digital and Economic Affairs (BMDW)
- federal state of Styria
- federal state of Upper Austria
- federal state of Tyrol
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We studied grain boundary (GB) self-diffusion in body-centered cubic iron using ab initio calculations and molecular dynamics simulations with various interatomic potentials. A combination of different models allowed us to determine the principal characteristics of self-diffusion along different types of GBs. In particular, we found that atomic self-diffusion in symmetric tilt GBs is mostly driven by self-interstitial atoms. In contrast, in general GBs atoms diffuse predominantly via an exchange mechanism that does not involve a particular defect but is similar to diffusion in a liquid. Most observed mechanisms lead to a significant enhancement of self-diffusion along GBs as compared to diffusion in the bulk. The results of simulations are verified by comparison with available experimental data. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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