Modelling mixed 1d/3d diffusion of radiation defects in elastic fields: case study on bcc metals Fe and V

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Abstract

A method for modeling the diffusion of radiation defects (RD) with a mixed 1D/3D diffusion mechanism (the defect migrates one-dimensionally, occasionally changing the direction of its one-dimensional migration) in inhomogeneous elastic fields is proposed based on the object kinetic Monte Carlo method. Within this method, the influence of the elastic field on the frequencies of direction changes in RD migration and on the frequencies of their jumps along one-dimensional directions is taken into account using dipole tensors of the corresponding saddle configurations of RD within the framework of anisotropic linear elasticity theory. Such dipole tensors are defined based on the analysis of molecular dynamics data on RD diffusion in homogeneous elastic fields using the developed kinetic model. Using the proposed method, the dependencies dislocations sink strengths for di-interstitials as a function of temperature (in the range of 293–1000 K) and dislocation density (in the range of 1014–1015 m-2) in BCC metals Fe and V have been calculated. Straight full screw and edge dislocations in slip systems ⟨111⟩{110}, ⟨111⟩{112}, ⟨100⟩{100}, ⟨100⟩{110} are considered. Analytical expressions approximating the calculated dependencies of sink strengths of dislocations on temperature and dislocation density are proposed.

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About the authors

D. N. Demidov

National Research Center “Kurchatov Institute”

Author for correspondence.
Email: Demidov_DN@nrcki.ru
Russian Federation, Moscow

A. B. Sivak

National Research Center “Kurchatov Institute”

Email: Demidov_DN@nrcki.ru
Russian Federation, Moscow

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Supplementary files

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2. Fig. 1. Dependences νr(ε1) / νr 0 for diinterstitials in Fe and V. Symbols – MD data. Dashed lines – fitting of MD data by relation (11).

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3. Fig. 2. Pij (ε2) dependences for diinterstitials in Fe and V: (a) ij = 12, 21, 43, 34, 13, 31, 24, 42; (b) ij = 14, 41, 23, 32. Symbols – MD data. Dashed lines – fitting of MD data by relations: (a) (12) and (13); (b) (14).

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4. Fig. 3. Pij (ε4) dependences for diinterstitials in Fe and V: (a) ij =12, 13, 42, 43, 21, 24, 13, 14; (b) ij = 14, 41, 23, 32. Symbols – MD data. Dashed lines – fitting of MD data by relations: (a) (15) and (16); (b) (17) and (18).

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5. Fig. 4. Example of diffusion trajectories of interstitials in the elastic field of dislocations in Fe and V at T = 400 K: (a) Fe, KD1 (b is parallel to the X axis); (b) V, VD2 (b is perpendicular to the XY plane). Trajectories are blue lines. The position of dislocations is marked with red symbols.

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6. Fig. 5. Temperature dependence of the sink efficiencies of dislocations of different types for diinterstitials at ρd ≈ 1015 m‒2 (L = 200a): (a) Fe, (b) V. Symbols are OKMC data. Dashed lines are fitting curves (24) with parameters from Table 2. Thin lines of corresponding colors are dependencies for the 3D diffusion mechanism obtained in [23]. Different colors of lines correspond to different types of dislocations (indicated in the figure). Solid black line is the dependence without taking into account the interaction of diinterstitials with the dislocation elastic field.

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7. Fig. 6. Dependence of the sink efficiencies of dislocations of different types for diinterstitials on the dislocation density at T = 600 K: (a) Fe, (b) V. Symbols are OKMC data. Dashed lines are fitting curves (25) with parameters from Table 3. Thin lines of corresponding colors are dependencies from [23] for the 3D mechanism of diinterstitials diffusion. Different line colors correspond to different types of dislocations (indicated in the figure). Solid black line is the dependence without taking into account the interaction of diinterstitials with the dislocation elastic field.

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