Understanding helium (He) incorporation into materials is essential to estimate the material performance in a nuclear environment for the fabrication of nuclear devices. The effect of helium irradiation on Zr₃Al₃C₅ was studied by using the first-principles method. It is found that the He interstitial atoms tend to situate in the Al-C layers in Zr₃Al₃C₅. The calculation of defect formation energy shows that the defects at the Zr sites are the most difficult to form, while vacancies at the Al and C sites are more ready to form in Zr₃Al₃C₅. The numbers of He atoms that can be trapped by an Al(2) and a C(3) vacancy are seven and three, respectively, which show that Al vacancies have a stronger ability to trap He atom than C vacancies. The migration of He in Zr₃Al₃C₅ is also investigated. The results indicate that He impurity atoms migrate more easily along the c-axis than in the a-b basal plane in the Al-C layer. The diffusion barrier of He atom from the Al-C into the Zr-C layer is determined to be 3.13 eV. The results imply that the Al-C layers tend to be disordered while the Zr-C layers exhibit good tolerance of damage under He irradiation. Additionally, we also studied the stress-strain relationships of Zr₃Al₃C₅ under tensile and shear loading, with the ideal tensile strength and shear strength of Zr₃Al₃C₅ predicted.

了解氦（He）在材料中的掺入对于估算核环境中制造核装置的材料性能至关重要。采用第一性原理研究了氦气辐照对Zr ₃ Al ₃ C _5的影响。发现He间隙原子倾向于位于Zr ₃ Al ₃ C ₅中的Al-C层中。缺陷形成能的计算表明，Zr部位的缺陷最难形成，而Zr ₃ Al ₃ C ₅处的Al和C部位的空位更容易形成。。Al（2）和C（3）空位可捕获的He原子数分别为7和3，这表明Al空位比C空位具有更强的捕获He原子的能力。还研究了He在Zr ₃ Al ₃ C _5中的迁移。结果表明，在Al-C层中，He杂质原子沿c轴的迁移要比在ab基底平面中的迁移更容易。测定He原子从Al-C到Zr-C层的扩散势垒为3.13eV。结果表明，Al-C层趋于无序，而Zr-C层在He辐照下表现出良好的损伤耐受性。此外，我们还研究了Zr ₃ Al ₃ C ₅的应力-应变关系。在拉伸和剪切载荷下，可以预测Zr ₃ Al ₃ C ₅的理想拉伸强度和剪切强度。