Application of first-principles theory in ferrite phases of cemented paste backfill

Chongchong Qi, Andy Fourie, Qiusong Chen, Pengfei Liu

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Cemented paste backfill (CPB) plays a vital role in mineral engineering and understanding the cement hydration is crucial for its successful application. As an important constituent in ordinary Portland cement (5–15 wt%), ferrite is heavily used in CPB without being fully demonstrated due to its composition complexity. In this paper, the structural and electronic properties of Ca 2 Fe 2 O 5 (C 2 F), Ca 2 AlFeO 5 (C 4 AF) and Ca 2 Al 2 O 5 (C 2 A) were investigated using first-principles calculations. The results indicated that lattice parameters and bond length decreased with increasing substitution of the smaller Al 3+ for the larger Fe 3+ . The chemical reactivity of the unit cell was derived mainly from O 2p, Fe 3p, Fe 3d, and Al 3p orbitals. The O atoms were prone to electrophilic attack with cations such as H + . In contrast, the Fe/Al atoms were prone to nucleophilic attack with anions such as OH and the Fe atoms were more reactive than the Al atoms. This study provides new insight into the structural and electronic properties of ferrite at the atomic level, which will provide a better understanding of cement hydration and promote the application of CPB.

Original languageEnglish
Pages (from-to)47-51
Number of pages5
JournalMinerals Engineering
Volume133
DOIs
Publication statusPublished - 15 Mar 2019

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ferrite
backfill
Ointments
Ferrite
cement
hydration
Atoms
Electronic properties
Hydration
Structural properties
Cements
Chemical reactivity
anion
Bond length
substitution
Portland cement
cation
Lattice constants
Anions
Minerals

Cite this

Qi, Chongchong ; Fourie, Andy ; Chen, Qiusong ; Liu, Pengfei. / Application of first-principles theory in ferrite phases of cemented paste backfill. In: Minerals Engineering. 2019 ; Vol. 133. pp. 47-51.
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Application of first-principles theory in ferrite phases of cemented paste backfill. / Qi, Chongchong; Fourie, Andy; Chen, Qiusong; Liu, Pengfei.

In: Minerals Engineering, Vol. 133, 15.03.2019, p. 47-51.

Research output: Contribution to journalArticle

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