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Structural, electronic, and mechanical properties of calcium aluminate cements: Insight from first-principles theory
Highlights Structural, electronic and mechanical properties of CACs were analysed. A total of ten phases were investigated using first-principle theory. Calculated lattice parameters agreed well with experimental ones. Electronic property was analysed using DOS, Bader charge and decomposed density.
Abstract Calcium aluminate cements (CACs) have attracted much attention due to their potential applications in severe environments. Up to now, their structural, electronic, and mechanical properties have not been fully determined yet. This study shed light on these properties by means of first-principles density functional theory. A total of ten phases, including C3A, C12A7, CA (CA_low, CA_A, and CA_B), CA2, CA6, C2A, C5A3 and C4A3, within the calcium aluminate (Ca-Al-O) series were investigated. The calculated lattice parameters agreed well with the experimental results. The cohesive energy was ranged between 5.90 eV/atom and 6.31 eV/atom, and the formation energy was ranged between 14.42 eV/atom and 5.51 eV/atom. The partial density of states that are important for bond formation originated mainly from O atoms, followed by Ca and Al atoms. All ten phases contained band gaps ranged between 3.74 eV and 5.30 eV. Oxygen atoms were prone to electrophilic attack while calcium atoms were prone to nucleophilic attacks. The bulk modulus, shear modulus, Young's modulus, and Poisson’s ratio for C3A, C12A7, CA_low, CA6, C2A, C4A3 were in the range of 79.37 GPa to 197.25 GPa, 42.11 GPa to 102.81 GPa, 107.33 GPa to 262.78 GPa, and 0.25 to 0.28, respectively.
Structural, electronic, and mechanical properties of calcium aluminate cements: Insight from first-principles theory
Highlights Structural, electronic and mechanical properties of CACs were analysed. A total of ten phases were investigated using first-principle theory. Calculated lattice parameters agreed well with experimental ones. Electronic property was analysed using DOS, Bader charge and decomposed density.
Abstract Calcium aluminate cements (CACs) have attracted much attention due to their potential applications in severe environments. Up to now, their structural, electronic, and mechanical properties have not been fully determined yet. This study shed light on these properties by means of first-principles density functional theory. A total of ten phases, including C3A, C12A7, CA (CA_low, CA_A, and CA_B), CA2, CA6, C2A, C5A3 and C4A3, within the calcium aluminate (Ca-Al-O) series were investigated. The calculated lattice parameters agreed well with the experimental results. The cohesive energy was ranged between 5.90 eV/atom and 6.31 eV/atom, and the formation energy was ranged between 14.42 eV/atom and 5.51 eV/atom. The partial density of states that are important for bond formation originated mainly from O atoms, followed by Ca and Al atoms. All ten phases contained band gaps ranged between 3.74 eV and 5.30 eV. Oxygen atoms were prone to electrophilic attack while calcium atoms were prone to nucleophilic attacks. The bulk modulus, shear modulus, Young's modulus, and Poisson’s ratio for C3A, C12A7, CA_low, CA6, C2A, C4A3 were in the range of 79.37 GPa to 197.25 GPa, 42.11 GPa to 102.81 GPa, 107.33 GPa to 262.78 GPa, and 0.25 to 0.28, respectively.
Structural, electronic, and mechanical properties of calcium aluminate cements: Insight from first-principles theory
Qi, Chongchong (author) / Spagnoli, Dino (author) / Fourie, Andy (author)
2020-07-10
Article (Journal)
Electronic Resource
English
PC , Portland cement , CACs , Calcium aluminate cements , C3A , Tricalcium aluminate , C12A7 , Dodecacalcium hepta-aluminate , CA , Monocalcium aluminate , CA2 , Monocalcium dialuminate , CA6 , Monocalcium <italic>hexa</italic>-aluminate , C2A , Dicalcium aluminate , C5A3 , Pentacalcium trialuminate , C4A3 , Tetracalcium trialuminate , CA_low , Low-pressure , CA polymorph CA_A , High-pressure CA polymorph at 1000 ℃/3.5 , GPa CA_B , High-pressure CA polymorph at 1100 ℃/10 , GPa DFT , Density functional theory (P/T)DOS, (Partial/Total) Density of states , PBE , Perdew-Burke-Ernzerhof , GGA , Generalised gradient approximation , <italic>E</italic> <inf>f</inf> , Fermi level , VBM , Valence band maximum , CBM , Conduction band minimum , B , Bulk modulus , G , Shear modulus , E , Young’s modulus <italic>v,</italic> Poisson’s ratio , Density-functional theory , Structural property , Electronic property , Mechanical property
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