Study on the Effect of Different Factors of Displacement Cascades in Alpha-Fe by Molecular Dynamics Simulations

As the key component of RPV steel, α-Fe is under neutron irradiation during its long-term service, and lattice atoms of α-Fe are knocked by neutrons, which leads to irradiation damage. In this paper, molecular dynamics method is conducted to investigate the effect of temperature, vacancy concentration and tensile strain on irradiation-induced damage by displacement cascade simulations in α-Fe. The simulations are performed with primary knock-on atom energies ranging from 0.1 to 5 keV, temperature ranging from 100 to 500K, vacancy concentration ranging from 0% to 1% and applied tensile strain ranging from 0 to 5%. The time evolution of defects produced during displacement cascade can be obtained where the surviving number of Frenkel pairs increases rapidly at first, then decrease and comes to stability finally. The influence of these factors on defect production can be concluded as following: The increase of PKA energy, vacancy concentration and applied tensile strain can lead to the increase of defect numbers. In contrast, the increase of temperature decreases the defect numbers. Vacancies and interstitials cluster size distributions are varied in different case. The results are meaningful to describe some microcosmic mechanisms of RPV steels in nuclear system.