物理学报Issue(19)：1-8,8.DOI:10.7498/aps.63.197101
Cr，Mo，Ni在α-Fe（C）中占位、键合性质及合金化效应的第一性原理研究
First principles calculation of o ccupancy, b onding characteristics and alloying effect of Cr, Mo, Ni in bulkα-Fe(C)
摘要
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 ofα-Fe(C) after mixing with alloy atoms are explained. Results show that Cr occupies perferentially the corner ofα-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.关键词
第一性原理/α-Fe(C)/键合性质/合金化效应Key words
first principles/α-Fe(C)/bonding characters/alloying effect引用本文复制引用
文平,李春福,赵毅,张凤春,童丽华..Cr，Mo，Ni在α-Fe（C）中占位、键合性质及合金化效应的第一性原理研究[J].物理学报,2014,(19):1-8,8.基金项目
国家863高新技术研究发展计划项目”膨胀管钻井技术”(批准号:2006AA06A105)和西南石油大学油气藏地质及开发工程国家重点实验室基金(批准号：No.PLN0609)资助的课题.* Project supported by the National High Technology Research and Development Program of China for drilling technique of expansion pipe (Grant No.2006AA06A105), and the Fund of State Key Laboratory Of Oil and Gas Reservoir Geology and Exploitation of China (Grant No.PLN0609) （批准号:2006AA06A105）
