Related papers: Hafnium binary alloys from experiments and first p…
A simple model of charge ordering is considered. It is shown explicitly that at any deviation from half-filling ($n \neq 1/2$) the system is unstable with respect to phase separation into charge ordered regions with $n = 1/2$ and metallic…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
We use analytical and N-body methods to examine the survival of wide stellar binaries against repeated encounters with dark substructures orbiting in the dark matter haloes of dwarf spheroidal galaxies (dSphs). Our models adopt…
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with…
We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…
The first ever search for $\alpha$ decays to the first excited state in Yb was performed for six isotopes of hafnium (174, 176, 177, 178, 179, 180) using a high purity Hf-sample of natural isotopic abundance with a mass of 179.8 g. For…
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site…
Context. This work is part of a long-term spectroscopic study of a sample of 30 multiple stars with early-type components. In this second paper we present the results of six multiple systems in which new stellar components have been…
In the quest of new materials that can withstand severe irradiation and mechanical extremes for advanced applications (e.g. fission reactors, fusion devices, space applications, etc), design, prediction and control of advanced materials…
Hydrides represent the first steps of interstellar chemistry. Sulfanylium (SH$^+$), in particular, is a key tracer of energetic processes. We used ALMA and the IRAM 30 m telescope to search for the lowest frequency rotational lines of…
The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…
Molecular lines observed towards protoplanetary disks carry information about physical and chemical processes associated with planet formation. We present ALMA Band 6 observations of C2H, HCN, and C18O in a sample of 14 disks spanning a…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development…
The grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties. Simulation of the GB segregation, precipitation, and…
In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
Alumina and aluminum oxyhydroxides underpin chemical-engineering technologies from heterogeneous catalysis, corrosion protection, functional coatings, energy-storage devices, to biomedical components. Yet molecular models that predictively…
The Cahn--Hilliard equation is a widely used model that describes amongst others phase separation processes of binary mixtures or two-phase flows. In the recent years, different types of boundary conditions for the Cahn--Hilliard equation…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…