Multiscale analysis of dislocation loops and voids in tungsten
PW Ma and DR Mason and SL Dudarev, PHYSICAL REVIEW MATERIALS, 4, 103609 (2020).
We performed ab initio density functional theory simulations of 1/2 < 111 > interstitial dislocation loops, closed and open vacancy loops, < 100 > interstitial loops, and voids in tungsten, using simulation cells involving from 2000 to 2700 atoms. The size of the loops transcends the microscopic scale and reaches the mesoscopic scale where asymptotic elasticity treatment applies. Comparing the formation energies of dislocation vacancy loops and voids, we conclude that a void remains the most energetically favorable vacancy defect over the entire range of sizes investigated here. A closed 1/2 < 111 > vacancy loop is more stable than an open loop if the number of vacancies in the loop is greater than similar to 45, corresponding to the diameter of a loop of approximately 1.8 nm. We have also computed elastic dipole tensors and relaxation volumes of loops and voids, representing the source terms in continuum models for radiation induced stresses and strains in the material. A detailed analysis of metastable configurations of closed and open vacancy loops performed using molecular statics simulations shows that vacancy loop configurations are not unique, and significant fluctuations of defect structures may occur in the course of microstructural evolution under irradiation.
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