Related papers: Maximizing solubility in rock salt high-entropy ox…
An ab initio study of the doping of alkali halide crystals (AX: A = Li, Na, K, Rb; X = F, Cl, Br, I) by ns2 anions (Ag- and Cu-) is presented. Large active clusters with 179 ions embedded in the surrounding crystalline lattice are…
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating…
The appearance of microcracks in CeO$_2$ buffer layers, as used in buffer layer architectures for coated superconductors, indicates the presence of stress between this buffer layer and the substrate. This stress can originate from the…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
Whereas exceptional mechanical and radiation performances have been found in the emergent medium- and high-entropy alloys (MEAs and HEAs), the importance of their complex atomic environment, reflecting diversity in atomic size and…
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions are thermodynamically metastable with respect to phase…
We have investigated cold ionizing heteronuclear collisions in dilute mixtures of metastable (2 3S1) 3He and 4He atoms, extending our previous work on the analogous homonuclear collisions [R. J. W. Stas et al., PRA 73, 032713 (2006)]. A…
High entropy oxides (HEOs) are a class of materials with vast compositional space and tunable properties, making them attractive for applications in thermoelectrics, magnetism, ionic conduction, and beyond. However, their metastable nature…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
Physical characteristics of Cu$_2$Te are poorly investigated due to limited Te sources available and unclear atomic positions of crystal structure. Herein, hexagonal Cu$_2$Te microdisks are successfully prepared via chemical vapor…
An equation has been derived to predict unit cell volume of high entropy alloys, HEA, by two different methods. Both treatments led to the same equation. For cubic HEA lattice parameters were calculated. The predicted lattice parameters…
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…
We present the abundances of Li, Na, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn, Co, Ni, Zn, Sr, Y, Zr, and Ba in a wide metallicity range ($-2.8 \le$ [Fe/H] $\le -1.5$). Using the differential technique allowed us to obtain an unprecedented low…
High entropy oxides (HEOs) are a rapidly growing class of compositionally complex ceramics in which configurational disorder is engineered to unlock novel functionality. While average crystallographic symmetry is often retained, local…
Carrier envelope phase (CEP) stabilized pulses of intense 800 nm light of 5 fs duration are used to probe the dissociation dynamics of dications of isotopically-substituted water, HOD. HOD$^{2+}$ dissociates into either H$^+$ + OD$^+$ or…
The dielectric enhancement and modulation of a cuprous oxide (Cu2O) microwave-active catalyst material is investigated from an experimental and computational point of view. Experimental synthesis of two particle morphologies that included a…
Electronic functionalities in materials from silicon to transition metal oxides are to a large extent controlled by defects and their relative arrangement. Outstanding examples are the oxides of copper, where defect order is correlated with…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…