α-Ga2O3 has the corundum structure analogous to that of α-Al2O3. The bandgap energy is 5.3 eV and greater than β-Ga2O3, making α-phase attractive for devices benefit from its wider bandgap. O–H O–D centers produced by implantation H+ D+ into have been studied infrared spectroscopy complementary theory. An line at 3269 cm−1 assigned H complexed with a Ga vacancy (VGa), similar case trapped an Al...

Nonstoichiometric ceria(CeO2−δ) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its vacancy thermodynamics. Using density functional theory(DFT) calculations and a cluster expansion based Monte Carlo simulations, we have studied the high temperature thermo...

a r t i c l e i n f o The formation of voids in ion-implanted Ge was studied as a function of ion implantation energy and dose. (001) Ge substrates were self-implanted at energies of 20–300 keV to doses of 1.0 × 10 13 –1.0 × 10 17 cm − 2. Transmission electron microscopy revealed clusters of voids just below the surface for implant energies ≤ 120 keV at a dose of 2.0 × 10 15 cm − 2 and complete...

the extended hildebrand solubility parameter approach (ehsa) is used to estimate the solubility of satranidazole in binary solvent systems. the solubility of satranidazole in various water-peg 400 mixtures was analyzed in terms of solute-solvent interactions using a modified version of hildebrand-scatchard treatment for regular solutions. the solubility equation employs term interaction energy ...

Missing dimer vacancies are always present on the clean Si(OO1) surface. The vacancy density can be increased by ion bombardment (Xe+, Ar+), etching (0,, Bra,&, etc.) or Ni contamination. The equilibrium shape at low vacancy concentrations (~0.2-0.3 monolayers) of these vacancy islands is elongated in a direction perpendicular to the dimer rows of the upper terrace, whereas for higher vacancy c...

Due to remarkable advances in colloid synthesis techniques, systems of squares and cubes, once an academic abstraction for theorists and simulators, are nowadays an experimental reality. By means of a free minimization of the free-energy functional, we apply fundamental measure theory to analyze the phase behavior of parallel hard squares and hard cubes. We compare our results with those obtain...

A detailed first-principles study of the interactions of hydrogen with different point defects in Ni is presented. In particular we discuss the trapping of multiple hydrogen atoms in monovacancies, divacancies and at the self-interstitial (dumbbell). We show that, contrary to the previous theoretical works, the dumbbell cannot trap H atoms. In the case of a single vacancy, the segregation energ...

Tungsten (W) is considered to be the most promising plasma-facing material in fusion reactors. During their service, severe irradiation conditions create plenty of point defects W, which can significantly degrade performance. In this work, we first employ molecular static simulations investigate interaction between a 1/2[111] dislocation loop and vacancy-type defect including vacancy, di-vacanc...