University of Oulu

A. Kistanov, E. Rani, H. Singh, T. Fabritius, M. Huttula and W. Cao, Phys. Chem. Chem. Phys., 2021, DOI: 10.1039/D1CP05068K

Discerning phase-matrices for individual nitride inclusions within ultra-high-strength steel : experiment driven DFT investigation

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Author: Kistanov, Andrey1,2; Rani, Ekta1; Singh, Harishchandra1,2;
Organizations: 1Nano and Molecular Systems Research Unit, University of Oulu, 90014 Oulu, Finland
2Centre for Advanced Steels Research, University of Oulu, 90014 Oulu, Finland
3Process Metallurgy Research Unit, University of Oulu, 90014 Oulu, Finland
Format: article
Version: published version
Access: open
Online Access: PDF Full Text (PDF, 2.1 MB)
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Language: English
Published: Royal Society of Chemistry, 2021
Publish Date: 2022-01-03


Non-metallic inclusions play a decisive role in the steel’s performance. Therefore, their determination and control over their formation are crucial to engineer ultra-high-strength steel. Currently, bare experimental approaches are limited in the identification of non-metallic inclusions within microstructural phases of complex steel matrices. Herein, we perform a density functional theory study on the characteristics of different nitride inclusions as observed in spectro-microscopy. As per the simulations, TiN inclusions preferentially forms in the austenite matrix while the ferrite matrix generally hosts BN inclusions. Furthermore, although the presence of both BN and TiN inclusions in the Fe3C matrix is possible, their formation is impeded because of strong inclusion-carbon interactions. The observed regularity in the formation of nitride inclusions in different phases of steel is also confirmed by the comparison of simulated and experimental K-edge XAS spectrum of nitride inclusions. Our work shed the light on the formation of nitride inclusions in different steel matrices and facilitates their further experimental identification.

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Series: PCCP. Physical chemistry chemical physics
ISSN: 1463-9076
ISSN-E: 1463-9084
ISSN-L: 1463-9076
Issue: Online first
DOI: 10.1039/D1CP05068K
Type of Publication: A1 Journal article – refereed
Field of Science: 216 Materials engineering
Funding: Authors acknowledge Academy of Finland grant #311934 for the financial support.
Copyright information: © 2021 The Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.