The motivation of this work originates from utilizing the theoretically radiation resistant amorphous structure of metallic glass as core structural component materials in nuclear reactors. Since metallic glasses have several disadvantages which limit this application, we found high-entropy alloys or multicomponent alloys might be excellent substitutes. By comparing the formation criteria of HEAs and metallic glasses, we narrowed the problems to the atomic size effects on the lattice distortion and the crystalline to amorphous and amorphous to crystalline transitions.
In order to characterize the lattice distortion, we designed a ternary ZrNbHf alloy for a model HEA. Through X-ray diffraction and neutron scattering experiments, we found that the local structure of the ZrNbHf ternary single phased bcc high-entropy alloy is changed due to the atomic size mismatch in the lattice as evidenced by the merging and overlap of the first and second PDF peaks. This is due to the severe distortion of the first and second nearest neighbor shells in the bcc lattice.
The lattice distortion and the glass formability in solid solutions are further studied through MD simulations via solid state amorphization. It is shown that the atomic level strain in crystalline state of the binary solid solutions increases with the atomic size mismatch while the critical amorphization dosage decreases with the atomic size mismatch. The low critical dosage composition corresponds to the glass formation range. A universal atomic level strain is observed in the quenched glasses that full amorphous structure is obtained upon reaching the critical strain, and further radiation does not increase the average strain. While the local structure is altered by the alloying as indicated by the pair distribution functions, coordination numbers and the Voronoi
polyhedral index, the local strain is connected to the Eshelby transformation strain during glass formation which is invariant of composition and atomic size mismatch.
The atomic size effect on the cascading is further investigated in quinary alloy systems. It is shown that by increasing the atomic size mismatch, the threshold displacement energy is effectively reduced. There is no obvious discrimination in the amount of surviving defects by different species of knock-on atoms while the atomic size mismatch and composition seem to be more influential as demonstrated in binary systems. The cascade simulations show that the cascade morphology changes with the atomic size mismatch as the heterogeneity develops in the elastic deformation zone. The cascade peak time, relaxation time, and the maximum number of displaced atoms increase with the PKA energy and the atomic size mismatch. Through the recrystallization of supercooled liquid simulations, the relationship between the crystal growth speed and atomic size mismatch has been demonstrated at different temperatures. The radiation cascade and the recrystallization results collectively suggests that the crystalline to amorphous to crystalline transitions in multicomponent alloys are possible by selecting the composition and the temperature. It is further suggested that the results can be served as guidelines for the design of radiation resistant alloys.
The future work can be extended in two directions. First, experiments can be carried out to examine the irradiation induced amorphization in multicomponent alloys using ion or electron beams. The target alloys can be designed in a set of single phased solid solutions with increasing number of elements and solute concentrations, which are the atomic size mismatch factors. In this case, the relationship between the lattice distortion and the amorphization ability can be connected through electron or ion irradiation experiments. Afterwards, the annealing can be performed to investigate the A- C transitions. Through careful microstructure examinations, these experimental results will provide fundamental information to characterize the radiation damage and the self
The second direction relates to the dislocations and grain boundaries of the multicomponent alloys. As introduced earlier, the lattice is distorted and the vacancy formation energy of the lattice atoms spans a wide range. This also proves that the atoms are under difference stress conditions as shown in Figure 4-9. How does the distorted lattice affect the absorption of defects by dislocations and grain boundaries? In other words, how does the dislocation stress field affect the migration of the defects at room temperature well after the thermal spike effect? Since the dislocations and grain boundaries are the effective sinks of the vacancies and interstitials generated by irradiation, their abilities of absorbing the defects should be examined. These study may provide detailed information evaluating the radiation effects in HEAs in the long time.
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