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，样品的显微硬度与电阻率随之减小的实验结果 The relationship between structure, properties and chemical bonds was discussed by using the self-consistent field discrete variational Xα (SCFXαDV) quantum chemistry calculation method to study the ceramic materials such as titanium carbide, titanium nitride, titanium oxide and niobium carbide doped with titanium carbide . The calculated results are in accordance with the order of hardness and strength. Titanium carbide> titanium nitride> titanium oxide and the amount of niobium doped with (NbyTi1-y) Cx-doped crystal increases with the increase of the amount of carbon vacancies. The microhardness Resistivity decreases with the experimental results