Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of C4AF

• DOI: 10.1111/jace.19371
• Publication Date: 2023-08-03T11:43:19Z
• Authors: Junhao Shuai; Jieshuo Wan; Xiao Zhi; Jiayuan Ye; Changcheng Li; Pramitha Yuniar D...; Arramel Arramel; Wei Chen; Fazhou Wang; Neng Li
• Keywords: 0210 nano-technology; 0104 chemical sciences

Abstract There are works have reported the crystal structures and mechanical properties of ferrite cement (C 4 AF) at atomic scale with deviation owing to omission Coulomb interaction effect ( U eff ) between 3 d electrons Fe in C AF. In this work, DFT+ method was used evaluate its on their electronic AF two different phases I2mb AF‐ I Pnma P ). The FeO bonds all weaker display due presence ions. calculated using significantly differ from those obtained without considering , which former shows lower inferior than latter. This work presents a comparative study internal properties, will pave way for designing high hydration reaction toughness materials.