碳化钛与氮化钛类陶瓷材料结构、性能与量子化学计算研究

STRUCTURE,PROPERTY AND QUANTUM CHEMISTRYCALCULATIONS OF CERAMICS OF TIC AND TIN

用自洽场离散变分Ｘα（ＳＣＦＸαＤＶ）量子化学计算方法研究了碳化钛、氮化钛、氧化钛及碳化钛掺铌等陶瓷材料，讨论了结构、性能与化学键之间的关系。计算结果符合硬度和强度的次序碳化钛＞氮化钛＞氧化钛，及随（ＮｂｙＴｉ１－ｙ）Ｃｘ掺杂晶体系列样品掺铌量的增加，碳空位数随之增加。

The relations among structure property and chemical bond of TiC,TiN and TiO ceramics,as well as Nb doped TiC,are studied with SCF Xα DV,one of the quantum chemistry calculating methods.The calculated results are consistent with the experimental results that the hardness and strength are in the order of TiC>TiN>TiO,and when Nb element added to TiC increases,the vacancies being in short of C atom increase,hardness and resistance of the series samples of (Nb yTi 1-y )C x decrease correspondingly.