New Method for Calculation of Radiation Defect Dipole Tensor and Its Application to Di-Interstitials in Copper

The effect of external and internal elastic strain fields on the anisotropic diffusion of radiation defects (RDs) can be taken into account if one knows the dipole tensor of saddle-point configurations of the diffusing RDs. It is usually calculated by molecular statics, since the insufficient accuracy of the available experimental techniques makes determining it experimentally difficult. However, for an RD with multiple crystallographically non-equivalent metastable and saddle-point configurations (as in the case of di-interstitials), the problem becomes practically unsolvable due to its complexity. In this paper, we used a different approach to solving this problem. The molecular dynamics (MD) method was used to calculate the strain dependences of the RD diffusion tensor for various types of strain states. These dependences were used to determine the dipole tensor of the effective RD saddle-point configuration, which takes into account the contributions of all real saddle-point configurations. The proposed approach was used for studying the diffusion characteristics of RDs, such as di-interstitials in FCC copper (used in plasma-facing components of fusion reactors under development). The effect of the external elastic field on the MD-calculated normalized diffusion tensor (ratio of the diffusion tensor to a third of its trace) of di-interstitials was fully consistent with analytical predictions based on the kinetic theory, the parameters of which were the components of the dipole tensors, including the range of non-linear dependence of the diffusion tensor on strains. The results obtained allowed for one to simulate the anisotropic diffusion of di-interstitials in external and internal elastic fields, and to take into account the contribution of di-interstitials to the radiation deformation of crystals. This contribution can be significant, as MD data on the primary radiation damage in copper shows that ~20% of self-interstitial atoms produced by cascades of atomic collisions are combined into di-interstitials.

Evolution of electromechanical properties in Fe-doped (Pb,Sr)(Zr,Ti)O3 piezoceramics

Defects in acceptor-doped perovskite piezoelectric materials have a significant impact on their electrical properties. Herein, the defect mediated evolution of piezoelectric and ferroelectric properties of Fe-doped (Pb,Sr)(Zr,Ti)O3 (PSZT-Fe) piezoceramics with different treatments, including quenching, aging, de-aging, and poling, was investigated systematically. Oxygen vacancies with a cubic symmetry are preserved in the quenched PSZT-Fe ceramics, rendering them robust ferroelectric behaviors. In the aged PSZT-Fe polycrystals, defect dipole between Fe dopant and oxygen vacancy has the same orientation with spontaneous polarization PS, which enables the reversible domain switching and hence leads to the emergence of pinched polarization hysteresis and recoverable strain effect. And the defect dipoles can be gradually disrupted by bipolar electric field cycling, once again endowing the aged materials with representative ferroelectric properties. For the poled PSZT-Fe polycrystals, the defect dipoles are reoriented to be parallel to the applied poling field, and an internal bias field aligning along the same direction emerges simultaneously, being responsible for asymmetric hysteresis loops.