摘要
用离散变分密度泛函方法研究了TiC与Fe单相、TiC/Fe复合陶瓷、TiC掺杂及TiC/Fe复合陶瓷掺杂系列材料,讨论了材料组成、结构、化学键与性能等之间的关系。与单相比较,TiC/Fe复合体系TiC相中离子键强度减弱,但是共价键增强。界面上两相之间的离子和共价相互作用都较强。TiC/Fe复合陶瓷掺杂后,共价键进一步增强,且掺Mo体系中共价键增强比掺Ni体系更为明显,与硬度等实验结果一致。
The relations between composition,structure,chemical bond and property of TiC and Fe single phase,composites of TiC ceramic and doped series,and composites of TiC/Fe ceramic and doped series were researched by using density function and discrete variation method(DFT-DVM).The ionic bond of TiC/Fe was weaker than that of TiC single phase,but the covalent bond of TiC/Fe was stronger than that of TiC.There were strong ionic and covalent interactions among the ions in on the interface between the phases.Furtherm...
出处
《武汉理工大学学报》
EI
CAS
CSCD
北大核心
2008年第2期17-20,共4页
Journal of Wuhan University of Technology
基金
国家自然科学基金(50572080)
