Towards quantum corrosion chemistry: screening perfect Cr, Ni sites and stoichiometry on top of an Fe(110) surface using DFT
Zhihao Yang, Chi Zhang, Shuo Wang, Chengpeng Xue, Guangyuan Tian, Hui Su, Chengming Yan, Zhifei Yan, Xiaoguang Liu, Junsheng Wang
Abstract
Doping sites of Cr and Ni atoms on top of BCC Fe have been identified to be Fe 12 Cr 3 Ni 1 , Fe 11 Cr 4 Ni 1 , Fe 11 Cr 3 Ni 2 , Fe 10 Cr 4 Ni 2 , Fe 10 Cr 3 Ni 3 and Fe 11 Cr 4 Ni 2 is the perfect chemistry on top of the Fe(110) surface due to its high ability of preventing atomic dissolution.
Topics & Concepts
StoichiometryDissolutionChemistryNickelQuantum chemicalDopingCorrosionInorganic chemistryMaterials sciencePhysical chemistryMetallurgyMoleculeOrganic chemistryOptoelectronicsCorrosion Behavior and InhibitionChemical and Physical Properties of MaterialsMetal and Thin Film Mechanics