采用从头算平面波赝势方法结合电子交换关联能的广义梯度近似理论,对四方YSZ、Nb2O5掺杂YSZ(简写为Nb YSZ)、Ta2O5掺杂YSZ(简写为Ta YSZ)的晶体结构进行几何优化,得到体系的最稳定结构。然后利用胡克定律计算了四方YSZ、Nb YSZ、Ta YSZ的弹性常数,根据弹性常数分别获得了这三种结构的体模量、剪切模量、杨氏模量、声速、德拜温度和理论最低热导率等参数。研究结果表明:Nb2O5和Ta2O5掺杂均能降低YSZ的杨氏模量和理论最小热导率。从理论上证实Nb2O5和Ta2O5均是YSZ良好的掺杂剂,Ta2O5的效果好于Nb2O5。 The crystal structure of YSZ (abbreviated as Nb YSZ), Ta2O5 doped YSZ (abbreviated as Ta YSZ) was optimized by ab initio plane wave pseudopotential method combined with the generalized gradient approximation theory of electron exchange correlation energy. Get the most stable structure of the system. Then, the elastic constants of YSZ, Nb YSZ and Ta YSZ are calculated by Hooke’s law. The elastic modulus of the YSZ, Nb YSZ and Ta YSZ are obtained respectively. The elastic modulus of the YSZ, YSZ, Theoretical minimum thermal conductivity and other parameters. The results show that both Nb2O5 and Ta2O5 can reduce the Young’s modulus and the theoretical minimum thermal conductivity of YSZ. It is theoretically confirmed that both Nb2O5 and Ta2O5 are good dopants of YSZ, and that of Ta2O5 is better than that of Nb2O5.