Modeling of the Point Defect Migration across the AlN/GaN Interfaces—Ab Initio Study

The formation and diffusion of point defects have a detrimental impact on the functionality of devices in which a high quality AlN/GaN heterointerface is required. The present paper demonstrated the heights of the migration energy barriers of native point defects throughout the AlN/GaN heterointerface, as well as the corresponding profiles of energy bands calculated by means of density functional theory. Both neutral and charged nitrogen, gallium, and aluminium vacancies were studied, as well as their complexes with a substitutional III-group element. Three diffusion mechanisms, that is, the vacancy mediated, direct interstitial, and indirect ones, in bulk AlN and GaN crystals, as well at the AlN/GaN heterointerface, were taken into account. We showed that metal vacancies migrated across the AlN/GaN interface, overcoming a lower potential barrier than that of the nitrogen vacancy. Additionally, we demonstrated the effect of the inversion of the electric field in the presence of charged point defects VGa3− and VAl3− at the AlN/GaN heterointerface, not reported so far. Our findings contributed to the issues of structure design, quality control, and improvement of the interfacial abruptness of the AlN/GaN heterostructures.

The effect of Cr alloying on defect migration at Ni grain boundaries

Mass transport along grain boundaries in alloys depends not only on the atomic structure of the boundary, but also its chemical make-up. In this work, we use molecular dynamics to examine the effect of Cr alloying on interstitial and vacancy-mediated transport at a variety of grain boundaries in Ni. We find that, in general, Cr tends to reduce the rate of mass transport, an effect which is greatest for interstitials at pure tilt boundaries. However, there are special scenarios in which it can greatly enhance atomic mobility. Cr tends to migrate faster than Ni, though again this depends on the structure of the grain boundary. Further, grain boundary mobility, which is sometimes pronounced for pure Ni grain boundaries, is eliminated on the time scales of our simulations when Cr is present. We conclude that the enhanced transport and grain boundary mobility often seen in this system in experimental studies is the result of non-equilibrium effects and is not intrinsic to the alloyed grain boundary. These results provide new insight into the role of grain boundary alloying on transport that can help in the interpretation of experimental results and the development of predictive models of materials evolution.

Diffusion-Mediated Anharmonic Phonon Transport and Thermal Conductivity Reduction in Defective Hybrid Perovskites

Hybrid metal halide perovskite is a promising material for efficient photovoltaic cells and potential thermoelectric energy conversion. This paper investigates phonon thermal transport in iodine-vacancy-defect methylammonium lead iodide (MAPbI3) perovskite using molecular dynamics simulations. The results show that the iodine vacancy defects suppress the thermal conductivity of defective MAPbI3. This effect is enhanced with increasing the defect concentration. The reduction of thermal conductivity of MAPbI3 with iodine vacancy defects compared with the pristine counterpart is mainly attributed to the enhanced phonon anharmonicity and shorter phonon relaxation time due to the phonon-defect scattering. Although iodine diffusion is observed in MAPbI3 with iodine vacancy defects, defect migration has a limited impact on mass-transfer induced convective phonon transport, while it is a source of phonon anharmonicity. This study may provide guidance for theoretical research and industrial application of as-synthesized metal halide perovskites with intrinsic defects.

Hydrogen Embrittlement Characteristics in Irradiated Stainless Steel

Hydrogen is produced in nuclear reactors as a by-product of the corrosion reaction between the pressure vessel and the cooling water, where hydrogen produced may enter the metal in atomic form. During operation a reactor vessel is exposed to avalanche of neutron irradiation fluxes, in addition to corrosion from cooling water. A novel cluster dynamics model that accounts for off-stoichiometry of clusters and matrix was developed and applied to investigate the clustering behavior of Hydrogen-vacancy and Hydrogen-interstitial clusters in proton irradiated stainless steel has been developed. The differences in point defect migration energies and binding energy of H to lattice defects, makes it possible to have vacancy and interstitial clusters having compositions different from those of pure iron. The model predicts populations of Defect-Hydrogen complexes in iron. The model is applied to the early stage formation of voids and dislocation loops in stainless steel in the presence of atomic hydrogen. This study investigates the effect of irradiation dose and temperature on the concentration of vacancy-Hydrogen (VmHn) and Intersitial Fe-H (FemHn) complexes on bulk α-Iron. The re