Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of C$_{\textrm{4}}$ AF. Shuai, J., Wan, J., Zhi, X., Ye, J., Li, C., Maulida, P. Y. D., Arramel, A., Chen, W., Wang, F., & Li, N. Journal of the American Ceramic Society, 106(12):7641–7653, December, 2023. ![Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of C$_{\textrm{4}}$ AF [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex Abstract There are works have reported the crystal structures and mechanical properties of ferrite cement (C 4 AF) at the atomic scale with deviation owing to the omission of the Coulomb interaction effect ( U eff ) between 3 d electrons of Fe in C 4 AF. In this work, the DFT+ U method was used to evaluate its effect on their electronic structures and mechanical properties of C 4 AF with two different phases I2mb (C 4 AF‐ I ) and Pnma (C 4 AF‐ P ). The FeO bonds of the two phases are all weaker and display U eff due to the presence of Fe ions. The mechanical properties of C 4 AF calculated using DFT+ U method significantly differ from those obtained without considering U eff , in which the former shows lower inferior mechanical properties than the latter. This work presents a comparative study the effect of Coulomb interaction to the internal electronic structures and mechanical properties, which will pave the way for designing high hydration reaction cement and high toughness materials.
@article{shuaiUnveilingStrongCoulomb2023,
title = {Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of {C}$_{\textrm{4}}$ {AF}},
volume = {106},
issn = {0002-7820, 1551-2916},
url = {https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.19371},
doi = {10.1111/jace.19371},
abstract = {Abstract
There are works have reported the crystal structures and mechanical properties of ferrite cement (C
4
AF) at the atomic scale with deviation owing to the omission of the Coulomb interaction effect (
U
eff
) between 3
d
electrons of Fe in C
4
AF. In this work, the DFT+
U
method was used to evaluate its effect on their electronic structures and mechanical properties of C
4
AF with two different phases
I2mb
(C
4
AF‐
I
) and
Pnma
(C
4
AF‐
P
). The FeO bonds of the two phases are all weaker and display
U
eff
due to the presence of Fe ions. The mechanical properties of C
4
AF calculated using DFT+
U
method significantly differ from those obtained without considering
U
eff
, in which the former shows lower inferior mechanical properties than the latter. This work presents a comparative study the effect of Coulomb interaction to the internal electronic structures and mechanical properties, which will pave the way for designing high hydration reaction cement and high toughness materials.},
language = {en},
number = {12},
urldate = {2026-06-22},
journal = {Journal of the American Ceramic Society},
author = {Shuai, Junhao and Wan, Jieshuo and Zhi, Xiao and Ye, Jiayuan and Li, Changcheng and Maulida, Pramitha Yuniar Diah and Arramel, Arramel and Chen, Wei and Wang, Fazhou and Li, Neng},
month = dec,
year = {2023},
pages = {7641--7653},
}
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{"_id":"sQsA7kFAZnypkkNsM","bibbaseid":"shuai-wan-zhi-ye-li-maulida-arramel-chen-etal-unveilingthestrongcoulombinteractioneffectonelectronicstructuresandmechanicalpropertiesofctextrm4af-2023","author_short":["Shuai, J.","Wan, J.","Zhi, X.","Ye, J.","Li, C.","Maulida, P. Y. D.","Arramel, A.","Chen, W.","Wang, F.","Li, N."],"bibdata":{"bibtype":"article","type":"article","title":"Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of C$_{\\textrm{4}}$ AF","volume":"106","issn":"0002-7820, 1551-2916","url":"https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.19371","doi":"10.1111/jace.19371","abstract":"Abstract There are works have reported the crystal structures and mechanical properties of ferrite cement (C 4 AF) at the atomic scale with deviation owing to the omission of the Coulomb interaction effect ( U eff ) between 3 d electrons of Fe in C 4 AF. In this work, the DFT+ U method was used to evaluate its effect on their electronic structures and mechanical properties of C 4 AF with two different phases I2mb (C 4 AF‐ I ) and Pnma (C 4 AF‐ P ). The FeO bonds of the two phases are all weaker and display U eff due to the presence of Fe ions. The mechanical properties of C 4 AF calculated using DFT+ U method significantly differ from those obtained without considering U eff , in which the former shows lower inferior mechanical properties than the latter. This work presents a comparative study the effect of Coulomb interaction to the internal electronic structures and mechanical properties, which will pave the way for designing high hydration reaction cement and high toughness materials.","language":"en","number":"12","urldate":"2026-06-22","journal":"Journal of the American Ceramic Society","author":[{"propositions":[],"lastnames":["Shuai"],"firstnames":["Junhao"],"suffixes":[]},{"propositions":[],"lastnames":["Wan"],"firstnames":["Jieshuo"],"suffixes":[]},{"propositions":[],"lastnames":["Zhi"],"firstnames":["Xiao"],"suffixes":[]},{"propositions":[],"lastnames":["Ye"],"firstnames":["Jiayuan"],"suffixes":[]},{"propositions":[],"lastnames":["Li"],"firstnames":["Changcheng"],"suffixes":[]},{"propositions":[],"lastnames":["Maulida"],"firstnames":["Pramitha","Yuniar","Diah"],"suffixes":[]},{"propositions":[],"lastnames":["Arramel"],"firstnames":["Arramel"],"suffixes":[]},{"propositions":[],"lastnames":["Chen"],"firstnames":["Wei"],"suffixes":[]},{"propositions":[],"lastnames":["Wang"],"firstnames":["Fazhou"],"suffixes":[]},{"propositions":[],"lastnames":["Li"],"firstnames":["Neng"],"suffixes":[]}],"month":"December","year":"2023","pages":"7641–7653","bibtex":"@article{shuaiUnveilingStrongCoulomb2023,\n\ttitle = {Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of {C}$_{\\textrm{4}}$ {AF}},\n\tvolume = {106},\n\tissn = {0002-7820, 1551-2916},\n\turl = {https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.19371},\n\tdoi = {10.1111/jace.19371},\n\tabstract = {Abstract\n \n There are works have reported the crystal structures and mechanical properties of ferrite cement (C\n 4\n AF) at the atomic scale with deviation owing to the omission of the Coulomb interaction effect (\n U\n eff\n ) between 3\n d\n electrons of Fe in C\n 4\n AF. In this work, the DFT+\n U\n method was used to evaluate its effect on their electronic structures and mechanical properties of C\n 4\n AF with two different phases\n I2mb\n (C\n 4\n AF‐\n I\n ) and\n Pnma\n (C\n 4\n AF‐\n P\n ). The FeO bonds of the two phases are all weaker and display\n U\n eff\n due to the presence of Fe ions. The mechanical properties of C\n 4\n AF calculated using DFT+\n U\n method significantly differ from those obtained without considering\n U\n eff\n , in which the former shows lower inferior mechanical properties than the latter. This work presents a comparative study the effect of Coulomb interaction to the internal electronic structures and mechanical properties, which will pave the way for designing high hydration reaction cement and high toughness materials.},\n\tlanguage = {en},\n\tnumber = {12},\n\turldate = {2026-06-22},\n\tjournal = {Journal of the American Ceramic Society},\n\tauthor = {Shuai, Junhao and Wan, Jieshuo and Zhi, Xiao and Ye, Jiayuan and Li, Changcheng and Maulida, Pramitha Yuniar Diah and Arramel, Arramel and Chen, Wei and Wang, Fazhou and Li, Neng},\n\tmonth = dec,\n\tyear = {2023},\n\tpages = {7641--7653},\n}\n\n\n\n","author_short":["Shuai, J.","Wan, J.","Zhi, X.","Ye, J.","Li, C.","Maulida, P. Y. D.","Arramel, A.","Chen, W.","Wang, F.","Li, N."],"key":"shuaiUnveilingStrongCoulomb2023","id":"shuaiUnveilingStrongCoulomb2023","bibbaseid":"shuai-wan-zhi-ye-li-maulida-arramel-chen-etal-unveilingthestrongcoulombinteractioneffectonelectronicstructuresandmechanicalpropertiesofctextrm4af-2023","role":"author","urls":{"Paper":"https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.19371"},"metadata":{"authorlinks":{}}},"bibtype":"article","biburl":"https://bibbase.org/zotero-group/tobiashaposan/6590780","dataSources":["p2LcFPbLGDHirCCP7"],"keywords":[],"search_terms":["unveiling","strong","coulomb","interaction","effect","electronic","structures","mechanical","properties","textrm","shuai","wan","zhi","ye","li","maulida","arramel","chen","wang","li"],"title":"Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of C$_{\\textrm{4}}$ AF","year":2023}