Atomistic simulations of the interaction between transmutation-produced Re and grain boundaries in tungsten

LX Liu and YC Chen and N Gao and WY Hu and SF Xiao and F Gao and HQ Deng, COMPUTATIONAL MATERIALS SCIENCE, 173, 109412 (2020).

DOI: 10.1016/j.commatsci.2019.109412

High energy neutron irradiation not only causes the transmutation of tungsten (W), but also induces transmutation elements to segregate and precipitate at grain boundaries. In this work, the segregation of transmutation-produced rhenium (Re) and their clusters at a Sigma 5(130) grain boundary (GB) in bulk W has been investigated by using both molecular dynamics and molecular statics methods. It is found that, for single interstitial, Re atom diffuses from the bulk to the GB region via a three-dimensional rotation and migration in the form of an interstitial < 1 1 1 > Re-W mixed dumbbell, because the rotation and migration barriers of a Re-W dumbbell are both small. When Re atoms are absorbed by the GB, it is noteworthy that Re atoms tend to occupy the substitutional sites near the GB. The segregation energy of interstitial Re is ranged from -7.67 to -6.12 eV, and the effective interaction distance between the GB and Re interstitials is about 7 angstrom, which increases with increasing the cluster size. By modeling the uniaxial tensile test of W-GB structure containing Re substitution clusters, the fracture strength and elongation of the GB are significantly reduced. The present results provide important insights into the detailed mechanisms of Re segregation at GBs and its possible effects on the mechanical properties of W-based materials.

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