A first-principles study on electronic structures and elastic properties of metal dopedα-Fe(N)high nitrogen steel

作     者：Ji-chun Yang Xiang-jun Liu Gui-xiao Jia Xiao-yang Fu 

作者机构：School of Materials and MetallurgyInner Mongolia University of Science and TechnologyBaotou 014010Inner MongoliaChina 

出 版 物：《Journal of Iron and Steel Research International》 (国际钢铁研究杂志)

年 卷 期：2017年第24卷第1期

页      面：103-110页

核心收录：

学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：the financial support from the National Natural Science Foundation of China(51364031) Produce-Learn-Research Project of Inner Mongolia University of Science&Technology(PY-201515) 

主　　题：First principle High nitrogen steel Metal nitride Electronic structure Elastic property 

摘      要：The binding energies,electronic structures and elastic properties of Ti,V,Cr,Mn,Co,Ni and Mg dopedα-Fe（N）systems have been investigated using a first-principles *** calculated results show that the dopings of Ti,V,Cr and Co improve the stability ofα-Fe（N）,and the stability ofα-Fe（N）is slightly weakened by Mn and Ni,and the doping of Mg is *** Ti,V,Cr and Mn dopedα-Fe（N）systems in which the doping metals are on the left side of Fe in the element periodic table andα-Fe（N）systems doped by Co and Ni on the right side of Fe,their corresponding cohesive forces decrease with decreasing atomic radius of the doping *** obvious interaction exists among M3 d,Fe4s3p3d and N2 *** these doping systems,metal atoms lose electrons,while N gains *** of Ti,V,Cr and Mn inα-Fe（N）strengthen the interaction between N and the surrounding metals,and it is not apparent for the dopings of Co,Ni and *** calculations of Fe15 MN systems show that,except for the Fe15 MgN system,shear modulus G and Young modulus E of Fe15 MN systems are improved,and the bulk modulus Bslightly decreases,namely,total elastic properties are *** magnitude change rule of E reflecting the cohesive force between atoms is consistent with that for the binding energies.