Related papers: Revealing atomic-scale vacancy-solute interaction …
Endowed with a multitude of exquisite properties such as rich electrochemistry, superb topology and eccentric electromagnetic phenomena, honeycomb layered oxides have risen to the top echelons of science with applications in diverse fields…
We use density--functional theory to study the structure of two-dimensional defects inside a circular nematic nanocavity. The density, nematic order parameter, and director fields, as well as the defect core energy and core radius, are…
Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well as their potential in quantum technologies. In particular,…
We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of…
It is theoretically and experimentally argued that there may exist bubble or toroid-shaped configurations in some nucleus systems. Based on the nuclear transport model, it is shown that compared with the collision of normal nuclei, there is…
We demonstrate an optical far-field super-resolution microscopy using array of nitrogen vacancy centers in bulk diamond as near-field optical probes. The local optical field, which transmits through the nanostructures on the diamond…
Compositional effects in NaK alloy clusters have been studied using bond order length strength notation and density functional theory calculations. The results reveal binding energy shifts of the NaK alloy clusters under different elemental…
Accurate atomic structure calculations of complicated atoms with 4 or more valence electrons begin to push the memory and time limits of supercomputers. This paper presents a robust method of decreasing the size of \textit{ab initio}…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
We show that the values of the defect entropy and the defect enthalpy for the vacancy formation in diamond, have a ratio which is comparable to the one predicted by a model suggested four decades ago. This model, which interconnects the…
We have investigated the time evolution of the vacancy-mediated disordering process in binary alloys at finite temperatures. Qualitatively, we monitor the changes in the configurations by taking sequences of snapshots for various…
We present a comprehensive study of voids formation, nucleation and growth in a prototype model of binary alloys subjected to irradiation by using a combined approach based on phase field and rate theories. It is shown that voids formation…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
We study the exchange and correlation hole of the valence shell of second row atoms using variational Monte Carlo techniques, especially correlated estimates, and norm-conserving pseudopotentials. The well-known scaling of the valence shell…
Unique nanorod precipitates with a core-shell structure are found to nucleate from the grain boundaries of a bulk nanocrystalline Al-Ni-Y alloy fabricated via powder consolidation, contributing significantly to stabilization and…
Predicting the mechanical failure of parts in service requires understanding their deformation behavior, and associated dynamic microstructural evolution up to the near-atomic scale. Solutes are known to interact with defects generated by…
The study of the Cu-Sn-In ternary system has become of great importance in recent years, due to new environmental regulations forcing to eliminate the use of Pb in bonding technologies for electronic devices. A key relevant issue concerns…
The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…
We apply specular and off-specular neutron reflection at the hydrophobic silicon/water interface to check for evidence of nanoscopic air bubbles whose presence is claimed after an ad hoc procedure of solvent exchange. Nanobubbles and/or a…
Voids can limit the life of engineering components. This motivates us to understand local plasticity around voids in a nickel base superalloy combining experiments and simulations. Single crystal samples were deformed in tension with…