The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evo...The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation defects.The results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure V.The peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point defects.Meanwhile,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point defects.The defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial diffusivity.Furthermore,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure V.The reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic stage.These results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs.展开更多
The migration of lanthanide fission products to cladding materials is recognized as one of the key causes of fuel–cladding chemical interaction(FCCI) in metallic fuels during operation. We have performed first-princi...The migration of lanthanide fission products to cladding materials is recognized as one of the key causes of fuel–cladding chemical interaction(FCCI) in metallic fuels during operation. We have performed first-principles density functional theory calculations to investigate the segregation behavior of lanthanide fission products(La, Ce, Pr, and Nd) and their effects on the intergranular embrittlement at Σ3(111) tilt symmetric grain boundary(GB) in α-Fe. It is found that La and Ce atoms tend to reside at the first layer near the GB with segregation energies of-2.55 eV and-1.60 eV, respectively,while Pr and Nd atoms prefer to the core mirror plane of the GB with respective segregation energies of-1.41 eV and-1.50 eV. Our calculations also show that La, Ce, Pr, and Nd atoms all act as strong embrittlers with positive strengthening energies of 2.05 eV, 1.52 eV, 1.50 eV, and 1.64 eV, respectively, when located at their most stable sites. The embrittlement capability of four lanthanide elements can be determined by the atomic size and their magnetism characters. The present calculations are helpful for understanding the behavior of fission products La, Ce, Pr, and Nd in α-Fe.展开更多
Molecular dynamics simulations were carried out to study the effect of chemical short-range order(CSRO)on the primary radiation damage in TiVTaNb high-entropy alloys(HEAs).We have performed displacement cascade simula...Molecular dynamics simulations were carried out to study the effect of chemical short-range order(CSRO)on the primary radiation damage in TiVTaNb high-entropy alloys(HEAs).We have performed displacement cascade simulations to explore the CSRO effect on the generation and evolution behaviors of irradiation defects.The results demonstrate that CSRO can suppress the formation of Frenkel pairs in TiVTaNb HEAs,with the suppression effect becoming more pronounced as the degree of CSRO increases.CSRO can change the types of interstitial defects generated during cascade collisions.Specifically,as the degree of CSRO increases,the proportion of Ti-related interstitials shows a marked enhancement,primarily evidenced by a significant rise in Ti–Ti dumbbells accompanied by a corresponding decrease in Ti–V dumbbells.CSRO exhibits negligible influence on defect clustering and the nucleation and evolution of dislocation loops.Regardless of CSRO conditions,TiVTaNb HEAs preserve exceptional radiation tolerance throughout the cascade damage process,suggesting that the intrinsic properties of this multi-principal element system dominate its radiation response.These findings provide fundamental insights into the CSRO effect on defect formation and evolution behaviors in HEAs,which may provide new design strategies for high-entropy alloys.展开更多
基金Project supported by the Dean’s Fund of China Institute of Atomic Energy(Grant No.219256)the CNNC Science Fund for Talented Young Scholars.
文摘The primary radiation damage in pure V and TiVTa concentrated solid-solution alloy(CSA)was studied using a molecular dynamics method.We have performed displacement cascade simulations to explore the generation and evolution behavior of irradiation defects.The results demonstrate that the defect accumulation and agglomeration in TiVTa CSA are significantly suppressed compared to pure V.The peak value of Frenkel pairs during cascade collisions in TiVTa CSA is much higher than that in pure V due to the lower formation energy of point defects.Meanwhile,the longer lifetime of the thermal spike relaxation and slow energy dissipation capability of TiVTa CSA can facilitate the recombination of point defects.The defect agglomeration rate in TiVTa CSA is much lower due to the lower binding energy of interstitial clusters and reduced interstitial diffusivity.Furthermore,the occurrence probability of dislocation loops in TiVTa CSA is lower than that in pure V.The reduction in primary radiation damage may enhance the radiation resistance of TiVTa CSA,and the improved radiation tolerance is primarily attributed to the relaxation stage and long-term defect evolution rather than the ballistic stage.These results can provide fundamental insights into irradiation-induced defects evolution in refractory CSAs.
基金Project supported by the National Natural Science Foundation of China(Grant No.U1867217)the National Science and Technology Major Project of the Ministry of Science and Technology of China(Grant No.2019ZX06004009)the China National Nuclear Corporation Centralized Research and Development Project(Grant No.FY18000120)
文摘The migration of lanthanide fission products to cladding materials is recognized as one of the key causes of fuel–cladding chemical interaction(FCCI) in metallic fuels during operation. We have performed first-principles density functional theory calculations to investigate the segregation behavior of lanthanide fission products(La, Ce, Pr, and Nd) and their effects on the intergranular embrittlement at Σ3(111) tilt symmetric grain boundary(GB) in α-Fe. It is found that La and Ce atoms tend to reside at the first layer near the GB with segregation energies of-2.55 eV and-1.60 eV, respectively,while Pr and Nd atoms prefer to the core mirror plane of the GB with respective segregation energies of-1.41 eV and-1.50 eV. Our calculations also show that La, Ce, Pr, and Nd atoms all act as strong embrittlers with positive strengthening energies of 2.05 eV, 1.52 eV, 1.50 eV, and 1.64 eV, respectively, when located at their most stable sites. The embrittlement capability of four lanthanide elements can be determined by the atomic size and their magnetism characters. The present calculations are helpful for understanding the behavior of fission products La, Ce, Pr, and Nd in α-Fe.
基金Project supported by the Youth Program of the National Natural Science Foundation of China(Grant No.12405324)the CNNC Science Fund for Talented Young Scholars(Grant No.24940)the CNNC Basic Science Fund(Grant No.24851)。
文摘Molecular dynamics simulations were carried out to study the effect of chemical short-range order(CSRO)on the primary radiation damage in TiVTaNb high-entropy alloys(HEAs).We have performed displacement cascade simulations to explore the CSRO effect on the generation and evolution behaviors of irradiation defects.The results demonstrate that CSRO can suppress the formation of Frenkel pairs in TiVTaNb HEAs,with the suppression effect becoming more pronounced as the degree of CSRO increases.CSRO can change the types of interstitial defects generated during cascade collisions.Specifically,as the degree of CSRO increases,the proportion of Ti-related interstitials shows a marked enhancement,primarily evidenced by a significant rise in Ti–Ti dumbbells accompanied by a corresponding decrease in Ti–V dumbbells.CSRO exhibits negligible influence on defect clustering and the nucleation and evolution of dislocation loops.Regardless of CSRO conditions,TiVTaNb HEAs preserve exceptional radiation tolerance throughout the cascade damage process,suggesting that the intrinsic properties of this multi-principal element system dominate its radiation response.These findings provide fundamental insights into the CSRO effect on defect formation and evolution behaviors in HEAs,which may provide new design strategies for high-entropy alloys.
