Related papers: Oxygen impurities in NiAl: Relaxation effects
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…
The effect of sputtering power ($P$=60 W-180 W) on the electrochromic properties of nickel oxide films deposited on ITO-coated glass substrates by the RF magnetron sputtering technique was investigated. Crystalline structure and morphology…
Ni-based superalloys have been the subject of enormous usage in scenarios where the loading is heavy and often occurs at elevated temperatures. The strengthening mechanisms that come into play within the metallic lattice have been studied…
We have studied spin relaxation characteristics in a Ag nanowire covered with various oxide layers of Bi2O3, Al2O3, HfO2, MgO or AgOx by using non-local spin valve structures. The spin-flip probability, a ratio of momentum relaxation time…
Accurate high-energy electron diffraction measurements of structure factors of NiO have been carried out to investigate how strong correlations in the Ni 3d shell affect electron charge density in the interior area of nickel ions and…
We characterise the influence of the segregation behaviours of two typical alloying elements, aluminium and nickel, on the interfacial cohesive properties of copper-rich precipitates in ferritic steels, with a view towards understanding…
We conisder the brittle versus ductile behavior of aluminum in the framework of the Peierls-model analysis of dislocation emission from a crack tip. To this end, we perform first-principles quantum mechanical calculations for the unstable…
Melting behaviors of aluminum (111) perfect/nonperfect surfaces, characterized by structure ordering parameter, have been investigated by classical molecular dynamics simulation with embedded atom method potential. Al (111) perfect surface…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
Thin molecular films under model conditions are often exploited as benchmarks and case studies to investigate the electronic and structural changes occurring on the surface of metallic electrodes. Here we show that the modification of a…
We propose a microscopic method for modeling atomic ordering effects in multi-component solid solutions, which is based on minimizing the number of unfavorable interatomic bonds in the system. Atomic ordering effects are studied in the…
III-nitrides and related alloys are widely used for optoelectronics and as acoustic resonators. Ferroelectric wurtzite nitrides are of particular interest because of their potential for direct integration with Si and wide bandgap…
The structure property of non-ideal Si/GaAs heterostructures that were integrated with the ultra-thin oxide (UO) tunneling interfacial layer has been systematically investigated. Si nanomembranes (NMs) were oxidized in different time…
The susceptibility of nickel-based superalloys to processing-induced crack formation during laser powder-bed additive manufacturing is studied. Twelve different alloys -- some of existing (heritage) type but also other newly-designed ones…
Infinite layer nickelates have garnered significant attention due to their potential for high-temperature superconductivity. Despite extensive research, the interplay between oxygen stoichiometry and electronic properties in infinite layer…
Tailoring the physical properties of complex materials for targeted applications requires optimizing the microstructure and crystalline defects that influence electrical and thermal transport, and mechanical properties. Laser surface…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
Aims. In the context of black-hole accretion disks, the main goal of the present study is to estimate the plasma environment effects on the atomic structure and radiative parameters associated with the K-vacancy states in ions of the oxygen…