Various types of topological defects are produced during proton irradiation, which are crucial in... more Various types of topological defects are produced during proton irradiation, which are crucial in functiona-lizing graphene, but the mechanisms of the defect generation process and the structure change are still elusive. Herein, we investigated the graphene defect generation probabilities and defect structures under proton irradiation using both ab initio and classical molecular dynamics simulations. As the proton energy increases from 0.1 keV to 100 keV, defect structures transition from single vacancy and Frenkel pairs to a rich variety of topological defects with the possibility of ejecting multiple atoms. We show that, relatively good agreement on defect generation probabilities can be reached between the two simulation approaches at a proton energy of 1 and 10 keV. However, at 0.1 keV, the single vacancy generation probability differs significantly in two methods due to the difference in the energy required to form single vacancy. Using the classical molecular dynamics simulation, we also studied the evolution of different types of defects and the dependence of their probabilities of occurrence on the proton energy and incident angle. The correlation between the impact positions and defect types allows for the convoluted relationship between the defect probabilities, geometric parameters, and proton energy to be elucidated. We show that the proton energy and incident angle can be used to effectively tune the generation probabilities of different types of defects. Our results provide insights into the controlled defect engineering through ion irradiation, which will be useful for the development of functionalized graphene and graphene electronics.
Transition from long-range one-dimensional to short-range three-dimensional migration modes of in... more Transition from long-range one-dimensional to short-range three-dimensional migration modes of interstitial defect clusters greatly reduces the damage accumulation in single-phase concentrated solid solution alloys under ion irradiation. A synergetic investigation with experimental, computational and modeling approaches revealed that both the resistance to void swelling and the delay in dislocation evolution in Ni-Fe alloys increased with iron concentration. This was attributed to the gradually increased sluggishness of defect migration, which enhances interstitial and vacancy recombination. Transition from long-range one-dimensional defect motion in pure nickel to short-range three-dimensional motion in concentrated Ni-Fe alloys is continuum, not abrupt, and within an iron concentration range up to 20%. The gradual transition process can be quantitatively characterized by the mean free path of the interstitial defect clusters. Published by Elsevier B.V.
Various types of topological defects are produced during proton irradiation, which are crucial in... more Various types of topological defects are produced during proton irradiation, which are crucial in functiona-lizing graphene, but the mechanisms of the defect generation process and the structure change are still elusive. Herein, we investigated the graphene defect generation probabilities and defect structures under proton irradiation using both ab initio and classical molecular dynamics simulations. As the proton energy increases from 0.1 keV to 100 keV, defect structures transition from single vacancy and Frenkel pairs to a rich variety of topological defects with the possibility of ejecting multiple atoms. We show that, relatively good agreement on defect generation probabilities can be reached between the two simulation approaches at a proton energy of 1 and 10 keV. However, at 0.1 keV, the single vacancy generation probability differs significantly in two methods due to the difference in the energy required to form single vacancy. Using the classical molecular dynamics simulation, we also studied the evolution of different types of defects and the dependence of their probabilities of occurrence on the proton energy and incident angle. The correlation between the impact positions and defect types allows for the convoluted relationship between the defect probabilities, geometric parameters, and proton energy to be elucidated. We show that the proton energy and incident angle can be used to effectively tune the generation probabilities of different types of defects. Our results provide insights into the controlled defect engineering through ion irradiation, which will be useful for the development of functionalized graphene and graphene electronics.
Transition from long-range one-dimensional to short-range three-dimensional migration modes of in... more Transition from long-range one-dimensional to short-range three-dimensional migration modes of interstitial defect clusters greatly reduces the damage accumulation in single-phase concentrated solid solution alloys under ion irradiation. A synergetic investigation with experimental, computational and modeling approaches revealed that both the resistance to void swelling and the delay in dislocation evolution in Ni-Fe alloys increased with iron concentration. This was attributed to the gradually increased sluggishness of defect migration, which enhances interstitial and vacancy recombination. Transition from long-range one-dimensional defect motion in pure nickel to short-range three-dimensional motion in concentrated Ni-Fe alloys is continuum, not abrupt, and within an iron concentration range up to 20%. The gradual transition process can be quantitatively characterized by the mean free path of the interstitial defect clusters. Published by Elsevier B.V.
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Papers by Fei Gao