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2007
We investigate the structure and mobility of single self-interstitial atom and vacancy defects in bodycentered- cubic transition metals forming groups 5B vanadium, niobium, and tantalum and 6B chromium, molybdenum, and tungsten of the Periodic Table. Density-functional calculations show that in all these metals the axially symmetric 111 self-inters…
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2007
Iron-chromium alloys are characterized by a complex phase diagram, by the small negative enthalpy of mixing at low Cr concentrations in the bcc -phase of Fe, and by the inversion of the short-range order parameter. We present Monte Carlo simulations of the binary Fe-Cr alloy based on the cluster expansion approximation for the enthalpy of the syste…
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2006
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…
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2004
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…
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2003
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…
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2002
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…
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2000
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…
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