Study of high temperature mechanical properties and irradiation behavior of Zr3Al alloy by Chen's lattice inversion EAM

An embedded atomic method based on Chen's lattice inversion (CLI-EAM) was developed for the Zr3Al binary alloy. The reliability of the potential function was established through calculations of fundamental properties of the Zr3Al binary alloy, including vacancy formation energy, elastic constants, and mechanical modulus. Utilizing the CLI-EAM model, the high-temperature mechanical behavior of the Zr3Al alloy was investigated, and com-parisons were made with other existing EAM models and experimental data. The outcomes manifested the high temperatures augment disorder within the alloy lattice structure, culminating in the abatement of the maximum tensile strength of Zr3Al, but could still maintain a strength of 8 GPa at 700 K. Additionally, the mechanical performance of Zr3Al subjected to elevated temperature irradiation conditions was distinctly influenced by radiation-induced structural damage. The mechanical attributes of Zr3Al endured constancy under room tem-perature and 5 keV irradiation, and a substantial regression in both ultimate tensile strength and elongation was evident at 700 K. Finally, molecular dynamics simulations coupled with visual analysis elucidated the reasons for the divergence in the mechanical performances of irradiated systems at different temperatures. These findings could underscore the enhanced reliability of CLI-EAM potential model in dynamic simulations and microstruc-tural evolution studies of Zr3Al alloys.