Author:
Wen Ping ,Li Chun-Fu ,Zhao Yi ,Zhang Feng-Chun ,Tong Li-Hua , ,
Abstract
Variations of electronic properties of bulk α-Fe(C) due to the addition of Cr, Mo, Ni are studied using the first principles method, which is based on the density functional theory (DFT). Lattice distortion, cohesive energy, density of states, Mulliken charge population, overlap population and charge density differences are calculated by the generalized gradient approximation (GGA)-PW91, and the occupancy, bonding characters and alloying effect of α-Fe(C) after mixing with alloy atoms are explained. Results show that Cr occupies perferentially the corner of α-Fe(C) unit cell, but Mo and Ni occupy the body-center position of the cell perferentially. The mixing with Cr produces the biggest cohesive energe, and that with Ni and Mo in turn produces lower cohensive energy. There coexist the metallic bond, covalent bond, and weaker ionic bond in the unit cell. The bonding orbitals are created by Cr3d with Fe3d, Mo4d with Fe3d, and Ni3d with Fe3d and C2p; the bonding force between Cr and other atoms in the bulk is powerful, and the stability of cell is good, so it helps improve the mechanical strength of steels. The bonding force between Ni and other atoms in the bulk is weaker, but it can also maintain the stability of the cell. Though the bonding force between Mo and other atoms in the bulk is powerful, but the antibonding is so strong, that the statility of the cell reduced greatly. This is harmful to the mechanical strength of steels.
Publisher
Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
Subject
General Physics and Astronomy
Reference39 articles.
1. Marina Knyazeva, Michael Pahl. D 2013 Metallogr Microstruct Anal. 2 113
2. Rombeaux P 1993 Innovation Stainless Steel. 1 159
3. Fleischer R L 1961 Acta Metall. 9 996
4. Labusch R 1970 Phys. Stat. Sol. A 41 659
5. Wan R C, Sun F, Zhang L H, Wen D H, Hu X P, Shan A D 2013 Journal of University of Science and Technology Beijing 35 325(in Chinese) [万荣春, 孙锋, 张澜辉, 温东辉, 胡晓萍, 单爱党 2013 北京科技大学学报 35 325]
Cited by
11 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献