Mechanism of nucleation and incipient growth of Re clusters in irradiated W-Re alloys from kinetic Monte Carlo simulations

Journal article, 2017

High-temperature, high-dose, neutron irradiation of W results in the formation of Re-rich clusters at concentrations one order of magnitude lower than the thermodynamic solubility limit. These clusters may eventually transform into brittle W-Re intermetallic phases, which can lead to high levels of hardening and thermal conductivity losses. Standard theories of radiation-enhanced diffusion and precipitation cannot explain the formation of these precipitates and so understanding the mechanism by which nonequilibrium clusters form under irradiation is crucial to predict material degradation and devise mitigation strategies. Here we carry out a thermodynamic study of W-Re alloys and conduct kinetic Monte Carlo simulations of Re cluster formation in irradiated W-2Re alloys. We use a generalized Hamiltonian for crystals containing point defects parametrized entirely with electronic structure calculations. Our model incorporates recently gained mechanistic information of mixed-interstitial solute transport, which is seen to control cluster nucleation and growth by forming quasispherical nuclei after an average incubation time of 13.5(+/- 8.5) s at 1800 K. These nuclei are seen to grow by attracting more mixed interstitials bringing solute atoms, which in turn attracts vacancies leading to recombination and solute agglomeration. Owing to the arrival of both Re and W atoms from the mixed dumbbells, the clusters are not fully dense in Re, which amounts to no more than 50% of the atomic concentration of the cluster near the center. Our simulations are in qualitative agreement with recent atom probe examinations of ion-irradiated W-2Re systems at 773 K.