KEYWORDS: Chemical species, Alloys, Materials properties, Tin, Thermal stability, Structural materials, Chemical elements, Chemical analysis, Tolerancing, Steiner quadruple pulse system
Refractory high entropy alloys with outstanding high temperature properties and irradiation tolerance have been proposed as potential structural materials for advanced nuclear systems. However, the stability and mechanical properties of the alloys will be significantly reduced by the interstitial impurities such as C, N and O, through the component segregation and precipitate formation. To understand this process, the formation and segregation energy of interstitials in TiVTaNb RHEA are studied by using first-principles calculations. We found that interstitial impurities prefer to segregate around Ti atoms, and C/N atoms tend to co-segregate with O atoms. Moreover, the precipitates with higher O content are more stable than the others. These results will be helpful to unveil the mechanism of the precipitate formation in RHEAs.
High entropy alloys with unique mechanical properties and irradiation resistance exhibit promising potentials as structural materials for advanced nuclear facilities. However, the formation behavior of irradiation defects in HEAs is still lacking of understanding. In this study, molecular dynamics simulations were employed to investigate the cascade collision of energetic ion in TiVTa and V, in order to compare the difference of their irradiation response. The results indicate that there is no significant difference in the initial stage of irradiation between these two materials, but as the irradiation damage accumulated, the residual defects in V is much more than in TiVTa, indicating that the recombination and annihilation rate of point defect in TiVTa is faster than in V. Mean square displacement calculations were also carried out to prove that self-interstitial atoms and vacancies have similar migration rate in TiVTa, therefore the self-interstitial atoms and vacancies produced in cascade collisions are more susceptible to combine and annihilate. These results will be helpful to unveil the mechanism of the irradiation response of HEAs.
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