物理学报2012，Vol.61Issue(12)：427-434,8.
Ti，C，N在a-Fe基中的合金化效应及对键合性质的影响
The alloying of Ti, C, N in bulk a-Fe and their effects on bond characters
摘要
Abstract
The electronic structures and the bond characters of bulk a-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（0-12.5 at%）, C（0-11.11 at%）, N（0-11.11 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.关键词
a-Fe/合金化效应/第一性原理/键合性质Key words
a-Fe/alloying effects/first-principles/bond characters分类
数理科学引用本文复制引用
薛金祥,章日光,刘燕萍,王宝俊..Ti，C，N在a-Fe基中的合金化效应及对键合性质的影响[J].物理学报,2012,61(12):427-434,8.基金项目
国家自然科学基金（批准号：20976115）和国家自然科学青年基金（批准号：20906066）和2011年年度山西省高等学校优秀创新团队资助的课题. （）
