期刊论文

Zhu, L.

中文

武汉理工大学学报

1671-4431

2008

30

2

17-20

10.3963/j.issn.1671-4431.2008.02.005

国家自然科学基金(50572080)

本校为第一且通讯机构

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. Furthermore, the covalent bond of doped TiC/Fe was stronger than that of non-doped seri...