D. Nguyen-Manh A. P. Horsfield S. L. Dudarev
We present an investigation of systematic trends for the self-interstitial atom SIA defect behavior in body-centered cubic bcc transition metals using density-functional calculations. In all the nonmagnetic bcc metals the most stable SIA defect configuration has the 111 symmetry. Metals in group 5B of the periodic table V, Nb, Ta have significantly…
PublishedS. L. Dudarev A. A. Semenov C. H. Woo
We investigate the dynamics of nucleation and the growth of voids in an irradiated material in the presence of a spatially heterogeneous dislocation microstructure. We find that, due to the sensitivity of the void nucleation rate to the local vacancy supersaturation, voids nucleate and grow almost exclusively in the regions where the density of dis…
PublishedS. L. Dudarev A. A. Semenov C. H. Woo
We found that by assuming that the density of dislocations in an irradiated material varies as a function of the distance to grain boundaries and that mobile interstitial defect clusters perform three-dimensional diffusional motion it is possible to achieve significantly better agreement with experimental observations of profiles of heterogeneous v…
PublishedS. L. Dudarev
Thermally activated mobility of clusters of interstitial atoms is an important factor driving microstructural evolution of materials under irradiation. Molecular dynamics simulations show that the statistics of onedimensional Brownian motion of clusters is characterized by unusual correlated jumps spanning many interatomic distances. We use the Fre…
PublishedS. L. Dudarev
The origin of the effect of inhomogeneous swelling observed near grain boundaries in irradiated materials is examined taking into account both nucleation and diffusional growth of cavities, and the interaction of cavities with mobile interstitial clusters produced in collision cascades. The model shows the formation of a characteristic profile of i…
Published