Open AccessThe Alloying of Ti, C, N in Bulk -Fe and Their Effects on Bond Characters
Author(s) -
Xue Jin-Xiang,
Riguang Zhang,
Liu Yan-ping,
Baojun Wang
Publication year - 2012
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.61.127101
Subject(s) - pseudopotential , materials science , covalent bond , fermi level , binding energy , metal , density of states , alloy , chemical bond , bond energy , tin , band gap , population , density functional theory , condensed matter physics , atomic physics , computational chemistry , metallurgy , electron , chemistry , molecule , physics , demography , optoelectronics , organic chemistry , quantum mechanics , sociology
The electronic structures and the bond characters of bulk -Fe with Ti, C, N additions are studied using the first-principls pseudopotential plane-wave method. The total energy and the cohesive energy are calculated, and the Mulliken population, the overlap population, the density of states and the charge density are also analyzed, which can give a microscopic reason why the mechanical property is improved after the infiltration of Ti, C, N into bulk Fe. The calculated results show that with the alloying element Ti(012.5 at%), C(011.11 at%), N(011.11 at%) contents increasing, the cohesive energy of alloy increases slowly and the structure keeps stable. The additions of Ti, C, N into the alloy enhance the reciprocal hybridization in Fermi energy level, and the binding abilities of Ti, C, N, Fe become stronger. The pseudo-gap near the Fermi energy level means the coexistence of covalent and metallic bonds in alloy. With the contents of alloying elements increasing, the covalent bondings between C, N and Ti, Fe become stronger, and part of C and N atoms will be bound to Ti atoms and form TiC and TiN particles, thereby strengthening the dispersion.