Point Defect Effects on Tensile Strength of BCC-Fe Studied by Molecular Dynamics

Abstract

BCC-Fe is the critical and major component of the reactor pressure vessel (RPV) steel. With long-tern neutron irradiation, many point defects can be obtained in RPV steel. In this paper, the points defects (interstitial, vacancy and Frenkel pair) effects on the tensile strength of Fe are studied by molecular dynamics simulations at 300K. The uni-axial tensile load is along [001] direction of the Fe samples loading in constant strain rate. The Fe atoms are added or removed randomly to generate point defects. For point defects, three types of point defects can decrease the tensile strength containing yield stress and strain of Fe samples. In addition, the tensile strength decreases with the increase of point defect concentration. With the same defect concentration, interstitials decrease the yield stress the most seriously compared with the vacancies and Frenkel pairs. Apart from that, the morphology and evolution of the microstructure of Fe with point defects are also investigated under tension. Compared with the perfect crystal, the generation of dislocation decreases the tensile strength dramatically. For sample with interstitials, interstitial clusters form and evolve in dislocations loops finally. For sample with vacancis, vacancy may aggregate together and vacancy clusters form as a result, which is seen as precursors of dislocation loop. Notably, the results are meaningful to understand the effects of point defects on tensile strength of BCC-Fe.