Related papers: Ni coarsening in the three-phase solid oxide fuel …
Tungsten, a plasma-facing material for future fusion reactors, may be exposed to air during abnormal operation or accidents. Only limited information is available on the evolution of related oxide phases. This work addresses the effect of…
When pristine material surfaces are exposed to air, highly reactive broken bonds can promote the formation of surface oxides with structures and properties differing greatly from bulk. Determination of the oxide structure, however, is often…
The present work addresses the simulation of pore emptying during the drying of battery electrodes. For this purpose, a model based on the multiphase-field method (MPF) is used, since it is an established approach for modeling and…
Phase transformation in finite-size ferroelectrics is of fundamental relevance for understanding collective behaviors and balance of competing interactions in low-dimensional systems. We report a first-principles effective Hamiltonian study…
We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the…
In this work, the effect of building direction on the microstructure evolution of laser-powder bed fusion (LPBF) processed AlSi10Mg alloy was investigated. The building direction, as shown in experimentally fabricated parts, can influence…
Wadsley--Roth crystallographic shear phases form a family of compounds that have attracted attention due to their excellent performance as lithium-ion battery electrodes. The complex crystallographic structure of these materials poses a…
Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most…
We employ accurate density functional theory calculations to examine the electronic structure of three Ni/SrO$_2$ nanostructures containing single-layer, bilayer and four-layer Ni nanosheets. The single Ni layer interacts strongly with the…
Time of Flight Secondary Ion Mass Spectroscopy, X-Ray Photoelectron Spectroscopy, in situ Photo-Current Spectroscopy and electrochemical analysis were combined to characterize the physicochemical alterations induced by electrochemical…
This contribution discusses the results of an in-situ angular XPS study on the thermal evolution of the native oxide layer on Nb3Sn and pure Nb. XPS data were recorded with conventional spectrometers using an AlK(alpha) X-ray source for…
La-Co-Ni oxides were fabricated in the form of thin-film materials libraries by combinatorial reactive co-sputtering and analyzed for structural and functional properties over large compositional ranges: normalized to the metals of the film…
It is shown that the phase angle of the third harmonic of polarization response (delta3) is very sensitive to the ageing state of hard, Fe-doped lead zirconate titanate [Pb(Zr,Ti)O3 or PZT] ceramics and may thus provide rich information on…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
Nanostructured electrodes with voids or interconnected pores accommodate large volume changes, shorten ion diffusion pathways, and enhance the structural reversibility of alloying electrodes. While these nanoporous features improve the…
We have studied the surface of pure and oxidized Pt$_3$Zr(0001) by scanning tunneling microscopy (STM), Auger electron microscopy, and density functional theory (DFT). The well-annealed alloy surface shows perfect long-range chemical order.…
Aluminium oxide (AlO$_\mathrm{x}$) tunnel junctions are important components in a range of nanoelectric devices including superconducting qubits where they can be used as Josephson junctions. While many improvements in the reproducibility…
In this work, a phase-field model is developed for the dendritic growth with gas bubbles in the solidification of binary alloys. In this model, a total free energy for the complex gas-liquid-dendrite system is proposed through considering…
In nanoparticulate phase-separating electrodes, phase separation inside the particles can be hindered during their charge/discharge cycles even when a thermodynamic driving force for phase separation exists. In such cases, particles may…
The surface structure of the SrTiO$_3$(110) polar surface is studied by scanning tunneling microscopy and X-ray photoelectron spectroscopy. Monophased reconstructions in (5$\times$1), (4$\times$1), (2$\times$8), and (6$\times$8) are…