Static and dynamic evolution of CO adsorption onγ-U(100)surface with different levels of Mo doping using DFT and AIMD calculations

Alloys of uranium and molybdenum are considered as the future of nuclear fuel and defense materials.However,surface corrosion is a fundamental problem in practical applications and storage.In this study,the static and dynamic evolution of carbon monoxide(CO)adsorption and dissociation onγ-U(100)surface with different Mo doping levels was investigated based on density functional theory and ab initio molecular dynamics.During the static calculation phase,parameters,such as adsorption energy,configuration,and Bader charge,were evaluated at all adsorption sites.Furthermore,the time-dependent behavior of CO molecule adsorption were investigated at the most favorable sites.The minimum energy paths for CO molecu-lar dissociation and atom migration were investigated using the transition state search method.The results demonstrated that the CO on the uranium surface mainly manifests as chemical adsorption before dissociation of the CO molecule.The CO molecule exhibited a tendency to rotate and tilt upright adsorption.However,it is difficult for CO adsorption on the surface in one of the configurations with CO molecule in vertical direction but oxygen(O)is closer to the surface.Bader charge illustrates that the charge transfers from slab atoms to the 2π*antibonding orbital of CO molecule and particularly occurs in carbon(C)atoms.The time is less than 100 fs for the adsorptions that forms embryos with tilt upright in dynamics evolution.The density of states elucidates that the overlapping hybridization of C and O 2p orbitals is mainly formed via the d orbitals of uranium and molybdenum(Mo)atoms in the dissociation and re-adsorption of CO molecule.In conclusion,Mo doping of the surface can decelerate the adsorption and dissociation of CO molecules.A Mo-doped surface,created through ion injection,enhanced the resistance to uranium-induced surface corrosion.

Evaluating electron induced degradation of triple-junction solar cell by numerical simulation

In this paper,the degradation related parameters of GaInP/GaAs/Ge triple-junction solar cell induced by electron irradiation are carried out by numerical simulation.The degradation results of short-circuit current,open-circuit voltage,maximum power have been investigated,and the degradation mechanism is analyzed.Combining the degradation results,the degradation of normalized parameters versus displacement damage dose is obtained.The results show that the degradation increases with the increase of the electron fluence and electron irradiation energy.The degradation normalized related parameters versus displacement damage dose can be characterized by a special curve that is not affected by the type of irradiated particles.By calculating the annual displacement damage dose and the on-orbit operation time of special space orbit,the degradation of normalized parameters can be obtained with the fitting curve in the simulation.The study will provide an approach to estimate the radiation damage of triple-junction solar cell induced by space particle irradiation.

Theoretical analysis on GaAs sub-cell doping concentration for triple-junction solar cells irradiated by proton based on TCAD simulation

The degradation on the GaInP/GaAs/Ge triple-junction solar cells was irradiated by proton, and the solar cells with various GaAs sub-cell doping concentrations are modeled by the technology computer aided design(TCAD) simulation. The degradation results of related electrical parameters and external quantum efficiency(EQE) are studied. The degradation mechanism irradiated by proton is discussed. The short-circuit current, maximum power and conversion efficiency decrease with the increasing of GaAs sub-cell doping concentration. When the base doping concentration of GaAs sub-cell is 1×1016cm-3, the degradation of short-circuit current is less than that of other base doping concentrations. Furthermore, under proton irradiation, with the increase of doping concentration of GaAs sub-cell, the open-circuit voltage first increases and then decreases. Meanwhile, when the base doping concentration of GaAs sub-cell is 2×10^(17)cm^(-3), the degradation of open-circuit voltage is less than that of other base doping concentrations. The research will provide the basic theories and device simulation method for GaInP/GaAs/Ge triple-junction solar cells radiation damage evaluation study and radiation hardening, and can provide guidance for the production of triple-junction solar cells in orbit.