摘要
基于第一性原理研究 M(M =Ti,V,Cr,Mn,Co和Ni)掺杂α-Fe(N)的结合能、电子结构及力学性能。计算结果表明,Ti和V优先占据晶胞的顶角位置,Cr和Mn优先占据晶胞的体心位置,Co和Ni与N不相邻时结构最稳定。Ti与V的掺杂加强了晶胞的稳定性,Cr, Mn与Ni的掺杂削弱了晶胞的稳定性,Co的掺杂不影响晶胞的稳定性。这些过渡金属在α-Fe晶胞中均存在金属键和离子键的共同作用,成键轨道主要来自 M 3d, Fe4s3p3d与N2p。与纯α-Fe体系相比,掺杂体系刚性均变强,经计算可得α-Fe(N)-V体系的弹性模量 E 、剪切模量 G 和体积模量 B 均为最大值,即掺杂V可显著提高材料的力学性能,V是最有效的固氮元素,与高氮钢冶炼的实验结果相吻合。
The binding energies, electronic structures and mechanical properties of M doped in α-Fe(N) system were investigated by using first principle calculations, where M represents Ti, V, Cr, Mn, Co,and Ni. The results show that Ti and V occupy preferentially the corner of α-Fe(N) unit cell, Cr and Mn occupy preferentially the body-centered position of the cell, the structure is the most stable when Co and Ni are not adjacent to the N atom. The doped elements Ti and V strengthen the stability of α-Fe(N);Cr, Mn and Ni have an opposite effect;Co does not affect the stability. The metallic and ionic bonds coexist in the doped systems. The bonding orbitals are created by the interaction of M 3d, Fe4s3p3d and N2p. Compared with the pure α-Fe system, the material rigidity is stronger for doped systems. The calculation results show that the elastic modulus E ,shear modulus G and bulk modulus B of α-Fe(N)-V are the maximum. It reveals that doped V can significantly improve the overall mechanical properties of steel and it is the most effective nitrogen fixing element. It is consistent with the experimental results of high nitrogen steel smelting.
作者
刘香军
杨吉春
贾桂霄
杨昌桥
蔡长焜
LIU Xiang-jun;YANG Ji-chun;JIA Gui-xiao;YANG Chang-qiao;CAI Chang-kun(School of Materials and Metallurgy,Inner Mongolia University ofScience and Technology,Baotou 014010,Inner Mongolia,China;Institute of Industrial Technology Research,Inner Mongolia University of Science and Technology,Baotou 014010,Inner Mongolia,China)
出处
《材料工程》
EI
CAS
CSCD
北大核心
2019年第9期72-77,共6页
Journal of Materials Engineering
基金
国家自然科学基金资助项目(51364031,51774190)
关键词
第一性原理
高氮钢
电子结构
弹性常数
first principle
high nitrogen steel
electronic structure
elastic constant
