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Unveiling interactions of non-metallic inclusions within advanced ultra-high-strength steel : A spectro-microscopic determination and first-principles elucidation

Singh, Harishchandra ; Alatarvas, Tuomas ; Kistanov, Andrey A. ; Aravindh, S. Assa ; Wang, Shubo ; Zhu, Lin LU orcid ; Sarpi, Brice LU ; Niu, Yuran LU ; Zakharov, Alexei LU and de Groot, F. M.F. , et al. (2021) In Scripta Materialia 197.
Abstract

Determining non-metallic inclusions (NMIs) are essential to engineer ultra-high-strength steel as they play decisive role on performance and critical to probe via conventional techniques. Herein, advanced Synchrotron X-ray absorption coupled with photoemission electron microscopy and first-principles calculations are employed to provide the structure, local bonding structure and electronic properties of several NMI model systems and their interaction mechanism within and the steel matrix. B K-, N K-, Ca L2,3- and Ti L2,3-edge spectra show that the additional B prefers to result in h-BN exhibiting strong interaction with Ca2+. Such Ca2+-based phases also stabilize through TiN, revealing the... (More)

Determining non-metallic inclusions (NMIs) are essential to engineer ultra-high-strength steel as they play decisive role on performance and critical to probe via conventional techniques. Herein, advanced Synchrotron X-ray absorption coupled with photoemission electron microscopy and first-principles calculations are employed to provide the structure, local bonding structure and electronic properties of several NMI model systems and their interaction mechanism within and the steel matrix. B K-, N K-, Ca L2,3- and Ti L2,3-edge spectra show that the additional B prefers to result in h-BN exhibiting strong interaction with Ca2+. Such Ca2+-based phases also stabilize through TiN, revealing the irregular coordination of Ca2+. Observed intriguing no interaction between TiN and BN is further supported with the first-principles calculations, wherein unfavorable combination of TiN and h-BN and stabilization of bigger sized Ca2+-based inclusions have been found. These observations can help to optimize the interaction mechanism among various inclusions as well as steel matrix.

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type
Contribution to journal
publication status
published
subject
keywords
DFT, Non-metallic inclusion, Synchrotron spectro-microscopy, Ultra-high-strength steel, X-ray absorption spectroscopy
in
Scripta Materialia
volume
197
article number
113791
publisher
Elsevier
external identifiers
  • scopus:85100825492
ISSN
1359-6462
DOI
10.1016/j.scriptamat.2021.113791
language
English
LU publication?
yes
id
63b05861-2ad4-4b41-ae0f-022b4c6028c5
date added to LUP
2021-03-01 08:59:38
date last changed
2022-04-27 00:27:36
@article{63b05861-2ad4-4b41-ae0f-022b4c6028c5,
  abstract     = {{<p>Determining non-metallic inclusions (NMIs) are essential to engineer ultra-high-strength steel as they play decisive role on performance and critical to probe via conventional techniques. Herein, advanced Synchrotron X-ray absorption coupled with photoemission electron microscopy and first-principles calculations are employed to provide the structure, local bonding structure and electronic properties of several NMI model systems and their interaction mechanism within and the steel matrix. B K-, N K-, Ca L<sub>2,3</sub>- and Ti L<sub>2,3</sub>-edge spectra show that the additional B prefers to result in h-BN exhibiting strong interaction with Ca<sup>2+</sup>. Such Ca<sup>2+</sup>-based phases also stabilize through TiN, revealing the irregular coordination of Ca<sup>2+</sup>. Observed intriguing no interaction between TiN and BN is further supported with the first-principles calculations, wherein unfavorable combination of TiN and h-BN and stabilization of bigger sized Ca<sup>2+</sup>-based inclusions have been found. These observations can help to optimize the interaction mechanism among various inclusions as well as steel matrix.</p>}},
  author       = {{Singh, Harishchandra and Alatarvas, Tuomas and Kistanov, Andrey A. and Aravindh, S. Assa and Wang, Shubo and Zhu, Lin and Sarpi, Brice and Niu, Yuran and Zakharov, Alexei and de Groot, F. M.F. and Huttula, Marko and Cao, Wei and Fabritius, Timo}},
  issn         = {{1359-6462}},
  keywords     = {{DFT; Non-metallic inclusion; Synchrotron spectro-microscopy; Ultra-high-strength steel; X-ray absorption spectroscopy}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Scripta Materialia}},
  title        = {{Unveiling interactions of non-metallic inclusions within advanced ultra-high-strength steel : A spectro-microscopic determination and first-principles elucidation}},
  url          = {{http://dx.doi.org/10.1016/j.scriptamat.2021.113791}},
  doi          = {{10.1016/j.scriptamat.2021.113791}},
  volume       = {{197}},
  year         = {{2021}},
}