Computer simulation of cascade damage in α-iron with carbon in solution

Abstract

Molecular dynamics simulation method is used to investigate defect production by displacement cascades in iron with carbon (C) in solution. This is the first study of cascade damage in a metal containing interstitial solute. Iron is of particular interest because of the use of ferritic steels in plant for nuclear power generation. Cascades are simulated with energy in the range 5–20 keV in iron at either 100 or 600 K containing carbon with concentration in the range 0–1 at.%. C in solution has no discernible effect on the number of defects produced in cascades under any of the conditions simulated, nor on the clustered fraction of either self-interstitial atoms (SIAs) or vacancies. However, significant fractions of single SIAs and vacancies are trapped by C in the cascade process, irrespective of cascade energy. The fraction is independent of temperature for vacancies, but increases strongly with temperature for SIAs: this is a consequence of the higher mobility of the SIA.