Indium phosphide (InP) is widely utilized in the fields of electronics and photovoltaics due to its high electron mobility and high photoelectric conversion efficiency. Strain engineering has been extensively employed in semiconductor devices to adjust physical properties and enhance material performance. In the present work, the band structure and electronic effective mass of InP under different strains are investigated by ab initio calculations. The results show that InP consistently exhibits a direct bandgap under different strains. Both uniaxial strain and biaxial tensile strain exhibit linear effects on the change in bandgap values. However, the bandgap of InP is significantly influenced by uniaxial compressive strain and biaxial tensile strain, respectively. The study of the InP bandgap under different hydrostatic pressures reveals that InP becomes metallic when the pressure is less than −7 GPa. Furthermore, strain also leads to changes in effective mass and the anisotropy of electron mobility. The studies of electronic properties under different strain types are of great significance for broadening the application of InP devices.

Indium phosphide (InP) is an excellent material used in space electronic devices due to its direct band gap, high electron mobility, and high radiation resistance. Displacement damage in InP, such as vacancies, interstitials, and clusters, induced by cosmic particles can lead to the serious degradation of InP devices. In this work, the analytical bond order potential of InP is modified with the short-range repulsive potential, and the hybrid potential is verified for its reliability to simulate the atomic cascade collisions. By using molecular dynamics simulations with the modified potential, the primary damage defects evolution of InP caused by 1–10 keV primary knock-on atoms (PKAs) are studied. The effects of electronic energy loss are also considered in our research. The results show that the addition of electronic stopping loss reduces the number of point defects and weakens the damage regions. The reduction rates of point defects caused by electronic energy loss at the stable state are 32.2% and 27.4% for 10 keV In-PKA and P-PKA, respectively. In addition, the effects of electronic energy loss can lead to an extreme decline in the number of medium clusters, cause large clusters to vanish, and make the small clusters dominant damage products in InP. These findings are helpful to explain the radiation-induced damage mechanism of InP and expand the application of InP devices.

A comprehensive investigation on Zr corrosion behavior in aqueous environments was implemented by using the ab initio molecular dynamics (AIMD) method, with a focus on the effects of temperature, boric acid, and alloying element Nb. The three primary stages, including adsorption, dissociation, and diffusion of water molecules, were identified in the initial Zr corrosion process. In addition, the specific structural characteristics of water and boric acid dissociation products were determined on Zr or Zr–Nb substrate. The hydrogen embrittlement at severe accident temperature was elucidated by the intense corrosion reactions and a large number of H radicals penetrating into the Zr substrate. Due to the further dissociation of boric acid complexes and release of more corrosive radicals, Zr corrosion was exacerbated at extremely high temperature, which was quite different from the Zr corrosion suppression of boric acid at low operating temperature. In addition, the introduction of Nb elements effectively inhibited Zr corrosion by altering the metallic bond strength while exhibiting a certain chemical inertness toward oxygen-containing radicals.