The Influence of (Al, Fe, Mg) Impurities on Triclinic Ca3SiO5:Interpretations from DFT Calculations

• 作 者: Jian Huang Loredana Valenzano Gaurav Sant
• 机 构: Department of Civil and Environmental Engineering, University of California Los Angeles, Los Angeles
• 出 处: The 14th International Congress on the Chemistry of Cement (
• 发表日期: 2015年8期
• 关键词: point defects density functional theory cement lattice DFT

　　While minor impurities in the form of (A1, Fe, Mg) are understood to have substantial influences on the structure and reactivity of the siliceous cementing phases, specific details at the atomistic level remain unclear.Starting from pure tricalcium silicate (TI-Ca3SiO5), first-principles calculations are for the first time employed to investigate the structural, mechanical and electronic descriptors of this OPC relevant phase.The modeling elements are validated against experimental values of structural and mechanical properties, and thermochemical data for pure/impure TI-Ca3SiO5.A complete tabulation of the elastic constants for TI-Ca3SiO5 and its impure variants is reported.