Effect of rare-earth doping on adsorption of carbon atom on ferrum surface and in ferrum subsurface:A first-principles study  

作　　者：Yang Yang Xiang Zhou Faqing Pan Zuju Ma Rongjian Sa Jun Zheng Qimin Wang 

机构地区：[1]Key Laboratory of Green Fabrication and Surface Technology of Advanced Metal Materials(Ministry of Education),Research Center of Modem Surface and Interface Engineering,Anhui University of Technology,Maanshan 243002,China [2]School of Materials Science and Engineering,Anhui University of Technology,Maanshan 243002,China [3]Institute of Oceanography,Ocean College,Minjiang University,Fuzhou 350108,China [4]School of Electromechanical Engineering,Guangdong University of Technology,Guangzhou 510006,China

出　　处：《Journal of Rare Earths》2021年第9期1144-1150,共7页稀土学报（英文版）

基　　金：Project supported by the Anhui Provincial Key Research and Development Program(202004h07020020,202004b11020011);National Natural Science Foundation of China(21771182)。

摘　　要：The adsorption of carbon atom on Fe surface and in Fe subsurface with and without rare earth(La and Ce)substitution in the surface layer and subsurface layer was studied by first-principles calculations.The carbon atom is predicted to adsorb at hollow and long bridge site on Fe(100)and Fe(110),respectively.However,the carbon atom shifts to occupy preferentially hollow site on both Fe(100)and Fe(110)with rare earth atom doping at surface layer.The lower adsorption energies involved with stronger adsorption abilities were obtained for carbon atoms on Fe surface with rare earth doping at surface layer,which was determined by the electronic structure of the surface atoms.The La atom was pulled out the surface after carbon adsorption due to strong interaction of La-C,which is consistent with the more charge transfer.In the subsurface region,the carbon atom prefers to occupy at octahedral site with rare earth doping at surface layer in Fe slab.These strong adsorption energies of the carbon atoms on Fe surface and in Fe subsurface with rare earth pose relevant insights into the interaction between carbon and rare earth,which helps to understanding the influence mechanism of rare earth in carburizing.

关 键 词：CARBURIZING Rare earth FIRST-PRINCIPLES Adsorption energy Electronic structure 

分 类 号：O647.3[理学—物理化学]