RESUMO
Various types of topological defects are produced during proton irradiation, which are crucial in functionalizing 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.
RESUMO
The interaction between an edge dislocation and a sessile vacancy cluster in bcc Fe is investigated over a wide range of strain rates from 10^{8} down to 10^{3} s^{-1}, which is enabled by employing an energy landscape-based atomistic modeling algorithm. It is observed that, at low strain rates regime less than 10^{5} s^{-1}, such interaction leads to a surprising negative strain rate sensitivity behavior because of the different intermediate microstructures emerged under the complex interplays between thermal activation and applied strain rate. Implications of our findings regarding the previously established global diffusion model are also discussed.
RESUMO
Ion beam irradiation is a promising approach to fabricate nanoporous graphene for various applications, including DNA sequencing, water desalination, and phase separation. Further advancement of this approach and rational design of experiments all require improved mechanistic understanding of the physical drilling process. Here, we demonstrate that, by using oblique ion beam irradiation, the nanopore family is significantly expanded to include more types of nanopores of tunable geometries. With the hopping, sweeping, and shoving mechanisms, ions sputter carbon atoms even outside the ion impact zone, leading to extended damage particularly at smaller incident angles. Moreover, with lower energies, ions may be absorbed to form complex ion-carbon structures, making the graphene warped or curly at pore edges. Considering both efficiency and quality, the optimal ion energy is identified to be 1000 eV at an incident angle of 30° with respect to the graphene sheet and 400-500 eV at higher incident angles. All of these results suggest the use of oblique ion beam and moderate energy levels to efficiently fabricate high-quality nanopores of tunable geometries in graphene for a wide range of applications.
RESUMO
Ion implantation is a widely adopted approach to structurally modify graphene and tune its electrical properties for a variety of applications. Further development of the approach requires a fundamental understanding of the mechanisms that govern the ion bombardment process as well as establishment of key relationships between the controlling parameters and the dominant physics. Here, using molecular dynamics simulations with adaptive bond order calculations, we demonstrate that boron and nitrogen ion bombardment at oblique angles (particularly at 70°) can improve both the productivity and quality of perfect substitution by over 25%. We accomplished this by systematically analyzing the effects of the incident angle and ion energy in determining the probabilities of six distinct types of physics that may occur in an ion bombardment event, including reflection, absorption, substitution, single vacancy, double vacancy, and transmission. By analyzing the atomic trajectories from 576,000 simulations, we identified three single vacancy creation mechanisms and four double vacancy creation mechanisms, and quantified their probability distributions in the angle-energy space. These findings further open the door for improved control of ion implantation towards a wide range of applications of graphene.
RESUMO
Recent experiments have discovered very different thermal conductivities between the spider silk and the silkworm silk. Decoding the molecular mechanisms underpinning the distinct thermal properties may guide the rational design of synthetic silk materials and other biomaterials for multifunctionality and tunable properties. However, such an understanding is lacking, mainly due to the complex structure and phonon physics associated with the silk materials. Here, using non-equilibrium molecular dynamics, we demonstrate that the amino acid sequence plays a key role in the thermal conduction process through ß-sheets, essential building blocks of natural silks and a variety of other biomaterials. Three representative ß-sheet types, i.e. poly-A, poly-(GA), and poly-G, are shown to have distinct structural features and phonon dynamics leading to different thermal conductivities. A fundamental understanding of the sequence effects may stimulate the design and engineering of polymers and biopolymers for desired thermal properties.
