Atomistic modeling determination of placeholder binding energy of Ti, C, and N atoms on a-Fe (100) surfaces

4th Global Conference on Materials Science and Engineering

Wei, X.J.^1 ; Liu, Y.P.^1 ; Han, S.P.^1

College of Mechanical Engineering, Taiyuan University of Technology, Taiyuan, Shanxi

030024, China^1

关键词: Atomistic modeling;    Bonding capacity;    Electron structures;    Electronic bonding;    Linear synchronous transit;    Orbital electrons;    Structure stability;    Transition state;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/103/1/012033/pdf
DOI  :  10.1088/1757-899X/103/1/012033

来源: IOP

【 摘 要 】

A Fe(100) surface containing Ti, C, and N was constructed and optimized to study the placeholder binding energy of the Ti, C, and N surface atoms; this was achieved by searching the transition state with the LST (linear synchronous transit) method of the CASTEP (Cambridge Serial Total Energy Package) module. Also, the authors analyzed electron structures to determine how Ti, C, and N atoms strengthen the Fe(100) surface. The results show that when Ti, C, or N atoms take placeholder alone, or simultaneously at the Fe(100) surface, the structure stability is at its best. When including Ti, C, and N as solid solutions on the Fe(100) surface, orbital electrons of Fe3d, Ti3d, C2p, and N2p hybridize near the Fermi level; the number of electronic bonding peaks increase and bonding capacity enhances. Also, a large amount of covalent bonds formed. Covalent bonds and metallic bond coexisted.