The first wall material in a nuclear fusion reactor endures a series of complex processes, resulting in irradiation damage of its structural materials and eventually questioning its operative safety. Experimental and computer simulation are currently applied to search for irradiation damage. We used, the Material Studio software to model and calculate the crystal structure and mechanical properties, and the CASTEP module, primitive cell of iron, Fe-Cr alloy and Fe-Cr alloy with defects to calculate, analyze, and obtain the values of elastic constants and Young’s modulus. Our results showed that addition of Cr atom to conventional first wall metal materials of nuclear reactor, enhanced endurance by increasing the values of elastic constant and Young’s modulus, but distorted the symmetry of the crystal structure. We preliminarily prove and predict the possibility of the changes of mechanical properties of Low-activation martensite/ferrite under irradiation effects.