Monte Carlo simulation of the kinetics of decomposition and the formation of precipitates at grain boundaries of the general type in dilute BCC Fe–Cu alloys

Аннотация

The kinetics of decomposition of a polycrystalline Fe–Cu alloy and the formation of precipitates at the grain boundaries of the material have been investigated theoretically using the atomistic simulation on different time scales by (i) the Monte Carlo method implementing the diffusion redistribution of Cu atoms and (ii) the molecular dynamics method providing the atomic relaxation of the crystal lattice. It has been shown that, for a small grain size (D ~ 10 nm), the decomposition in the bulk of the grain is suppressed, whereas the copper-enriched precipitates coherently bound to the matrix are predominantly formed at the grain boundaries of the material. The size and composition of the precipitates depend significantly on the type of grain boundaries: small precipitates (1.2–1.4 nm) have the average composition of Fe–40 at % Cu and arise in the vicinity of low-angle grain boundaries, while larger precipitates that have sizes of up to 4 nm and the average composition of Fe–60 at % Cu are formed near grain boundaries of the general type and triple junctions.