First-principle insights of initial hydration behavior affected by copper impurity in alite phase based on static and molecular dynamics calculations
Zhiheng Ding, Yue Zhang, Pan Wang, Muhan Wang, Qingqing Xu, Zhaorui Xin, Xinpeng Wang, Jing Guan, Dongshuai Hou
Topics & Concepts
AliteDensity functional theoryMaterials scienceDopingMolecular dynamicsPhase (matter)Chemical physicsPhysical chemistryComputational chemistryCementChemistryClinker (cement)Portland cementComposite materialOrganic chemistryOptoelectronicsConcrete and Cement Materials ResearchMagnesium Oxide Properties and ApplicationsClay minerals and soil interactions