Unveiling the strong coulomb interaction effect on electronic structures and mechanical properties of C4AF |
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| Authors: | Junhao Shuai Jieshuo Wan Xiao Zhi Jiayuan Ye Changcheng Li Pramitha Yuniar Diah Maulida Arramel Arramel Wei Chen Fazhou Wang Neng Li |
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| Affiliation: | 1. State Key Laboratory of Silicate Materials for Architectures, Wuhan University of Technology, Wuhan, China;2. China National Building Material Group Co., Ltd, Beijing, China;3. State Key Laboratory of Green Building Materials, China Building Materials Academy, Beijing, China;4. Nano Center Indonesia, Jalan Raya PUSPIPTEK, South Tangerang, Banten, Indonesia |
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| Abstract: | There are works have reported the crystal structures and mechanical properties of ferrite cement (C4AF) at the atomic scale with deviation owing to the omission of the Coulomb interaction effect (Ueff) between 3d electrons of Fe in C4AF. In this work, the DFT+U method was used to evaluate its effect on their electronic structures and mechanical properties of C4AF with two different phases I2mb (C4AF-I) and Pnma (C4AF-P). The Fe O bonds of the two phases are all weaker and display Ueff due to the presence of Fe ions. The mechanical properties of C4AF calculated using DFT+U method significantly differ from those obtained without considering Ueff, 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. |
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| Keywords: | C4AF electronic structures mechanical properties strong coulomb interaction effect |
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