Related papers: Exploring mechanisms leading to composition errors…

Oxygen plays a critical role in strongly correlated transition metal oxides as crystal field effect is one of the key factors that determine the degree of localization of the valence d/f states. Based on the localization, a set of…

Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…

The temporal evolution of ordered gamma prime (L12)-precipitates precipitating in a disordered gamma(f.c.c.) matrix is studied in extensive detail for a Ni-12.5 Al at.% alloy aged at 823 K (550 oC), for times ranging from 0.08 to 4096 h.…

Minimally empirical G4-like composite wavefunction theories [E. Semidalas and J. M. L. Martin, \textit{J. Chem. Theory Comput.} {\bf 16}, 4238-4255 and 7507-7524 (2020)] trained against the large and chemically diverse GMTKN55 benchmark…

In atom probe tomography (APT), atoms from the surface of a needle shape specimen are evaporated under a high electric field and analyzed via time of flight mass spectrometry and position sensitive detection. 3D reconstruction of the atom…

Atom probe tomography (APT), electron probe microanalysis (EPMA) and nanoindentation were used to characterise the oxygen-rich layer on an in-service jet engine compressor disc, manufactured from the titanium alloy TIMETAL 834. Oxygen…

Short-range ordering in cation-disordered cathodes can have a significant effect on their electrochemical properties. Here, we characterise the cation short-range order in the antiperovskite cathode material Li$_2$FeSO, using density…

We use the technique of coherent population trapping (CPT) to access the ground hyperfine interval (clock transition) in $^{133}$Cs. The probe and control beams required for CPT are obtained from a single compact diode laser system. The…

The presence of defects in transition metal dichalcogenides (TMDs) can lead to dramatic local changes in their properties which are of interest for a range of technologies including quantum security devices, hydrogen production, and energy…

Na$_{0.5}$(Bi$_3$/4RE$_{1/4}$)$_{0.5}$TiO$_3$ (RENBT, RE = Nd, Gd, Dy, and Ho) compounds were investigated in the framework of first-principles calculations using the full potential linearized augmented plane wave (FP-LAPW) method based on…

Ni-Mo superalloys have emerged as materials of choice for a diverse array of applications owing to their superior mechanical properties, exceptional corrosion and oxidation resistance, electrocatalytic behavior, and surface stability.…

Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…

Structural features of the charge/orbital ordering (CO/OO) in single-layered manganites Pr1-xCa1+xMnO4 have been investigated systematically by transmission electron microscopy. Analyses of electron diffraction patterns as well as…

Pd-based electro-catalysts are a key component to improve the methanol oxidation reaction (MOR) kinetics from alcohol fuel cells. However, the performance of such catalysts is degraded over time. To understand the microstructural/atomic…

This article addresses gaps in definitions and a lack of standard measurement techniques to assess the spatial resolution in atom probe tomography. This resolution is known to be anisotropic, being better in the depth than laterally.…

Using forward models for representative exoplanet atmospheres and a radiometric instrument model, we have generated synthetic observational data to explore how well the major C- and O-bearing chemical species (CO, CO2, CH4, and H2O),…

In this study, we have employed a DFT+U calculation using quantum-espresso (QE) code to investigate the structural, electronic, optical, and magnetic properties of LiFePO$\rm_{4}$ cathode material for Li-ion batteries. Crystals of…

We study number-phase uncertainty in a laser-driven, effectively four-level atomic system under electromagnetically induced transparency (EIT) and coherent population trapping (CPT). Uncertainty is described using (entropic) knowledge of…

Hydrogen embrittlement can cause a dramatic deterioration of the mechanical properties of high-strength metallic materials. Despite decades of experimental and modelling studies, the exact underlying mechanisms behind hydrogen embrittlement…

Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…