First principle calculations based on density functional theory have been employed to study structural effects of trapping helium in La₂Zr₂O₇ pyrochlore. Lattice swelling and the distortion of unit cell have been found in He-La₂Zr₂O₇ systems. By analyzing the electronic structures and chemical bonding of He-La₂Zr₂O₇ systems, weak repulsive and attractive chemical interactions of helium in La₂Zr₂O₇ pyrochlore have been observed. The formation energies have been calculated to assess the relative stability of various helium interstitial configurations and the results show that the octahedral interstitial site is the most stable structure. The cation antisite defect formation energies and the x positional parameter for 48f-site oxygen are calculated to predict the radiation resistance of He-La₂Zr₂O₇ systems. The results indicate that the presence of low concentration of He interstitials may increase the radiation resistance of La₂Zr₂O₇ pyrochlore.

基于密度泛函理论的第一原理计算已用于研究La ₂ Zr ₂ O ₇烧绿石中捕集氦的结构效应。在He-La ₂ Zr ₂ O ₇系统中发现了晶格膨胀和晶胞变形。通过分析电子结构和He-La中的化学键合₂的Zr ₂ ö _7个系统中，氦气的弱斥力和引力的化学相互作用在La ₂ Zr的₂ ö ₇观察到烧绿石。计算了形成能以评估各种氦间隙结构的相对稳定性，结果表明八面体间隙位置是最稳定的结构。计算了阳离子抗位缺陷形成能和48 f位氧的x位置参数，以预测He-La ₂ Zr ₂ O ₇系统的抗辐射性。结果表明，低浓度He间隙的存在可能会增加La ₂ Zr ₂ O ₇烧绿石的辐射抗性。