On The Mechanism of Interstitial Cluster Migration in α -FE

Abstract

AbstractRecent molecular dynamics (MD) computer simulations have shown that clusters consisting of up to a few tens of self-interstitial atoms (SIAs) are highly mobile along closed-packed crystallographic directions in pure copper and iron. This effect has important consequences for microstructure evolution in irradiated metals and so it is desirable to investigate the mechanisms of the cluster motion. In the present paper the results of MD modelling of the thermally-activated motion of clusters of 3, 9 and 17 SIAs in α-Fe in the temperature range from 90 to 1400 K are analyzed. The extensive MD data has enabled the migration of clusters, as well as that of individual SIAs in the clusters, to be treated with high statistical accuracy. The correlation between the motion of the centre of gravity of a cluster and the jumps of individual SIAs in the cluster is revealed. It is found that the SIAs in a cluster jump almost independently and their jump frequency depends on the number of SIAs in the cluster. This leads to a simple relationship between the jump frequency of a cluster and the number of SIAs in it. The cluster jump frequency exhibits a deviation from the Arrhenius relationship. The reason for this is discussed.