摘要
用离散变分密度泛函方法研究了TiC、FeAl、Fe3Al和TiC/Fe-Al复合陶瓷材料,讨论了材料组成、结构、化学键与性能等之间的关系。在TiC/FeAl和TiC/Fe3Al复合体系中,界面上两相之间的离子和共价相互作用都较强。从TiC、FeAl和Fe3Al单相,到TiC/FeAl和TiC/Fe3Al复合体系,离子键强度逐渐减弱,而共价键强度逐渐增强。TiC/Fe3Al复合体系中轨道相互作用和共价键比TiC/FeAl的强。这与TiC/Fe-Al系列样品中,随铝含量逐渐减少,即FeAl含量逐渐减少,Fe3Al逐渐增多,抗弯强度等增加的实验结果一致。
The relations between composition, structure, chemical bond and property of TiC,FeAl,Fe3Al and composites of TiC/Fe-Al series were studied by using density fanction theory and discrete variation method （DFT-DVM）. There were strong ionic and covalent interacts among the interfaces of TiC/FeAl and TiC/Fe3Al composites. The ionic bonds became weak, and the covalent was strong gradually from the single phase of TiC,FeAl or Fe3Al, to composite TiC/FeAl or TiC/Fe3Al. The interaction of the orbitals and the covalent bond of TiC/Fe3Al were stronger than those of TiC/FeAl. The results were consistent with the experiment of bending strength when the content of Al increases in the TiC/Fe-Al system.
出处
《武汉理工大学学报》
EI
CAS
CSCD
北大核心
2006年第9期1-4,共4页
Journal of Wuhan University of Technology
基金
国家自然科学基金(50172037)
