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This article explore the behavior of singlet pairs in Inorganic crystals and take the Ti-Ti and Bi-Bi dimer for example, including the transition in critical temperture by directly or indirectly. Through the analysis, It is proposed that…
The light elemental solutes B, C, N, and O can penetrate the surface of Mg alloys and diffuse during heat treatment or high temperature application, forming undesirable compounds. We investigate the diffusion of these solutes by determining…
Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…
We investigate stellar metallicity distribution functions (MDFs), including Fe and ${\alpha}$-element abundances, in dwarf galaxies from the Feedback in Realistic Environments (FIRE) project. We examine both isolated dwarf galaxies and…
The electronic band structures along with Fermi surface, anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties were studied for the first time. The optimized unit cell parameters are compared…
We present tomography of the circum-galactic metal distribution at redshift 1.7 to 4.5 derived from echellete spectroscopy of binary quasars. We find CIV systems at similar redshifts in paired sightlines more often than expected for…
Controlling electronic population through chemical doping is one way to tip the balance between competing phases in materials with strong electronic correlations. Vanadium dioxide exhibits a first-order phase transition at around 338 K…
We review the thin film growth, chemistry, and physical properties of Group 4-6 transition-metal diboride (TMB2) thin films with AlB2-type crystal structure (Strukturbericht designation C32). Industrial applications are growing rapidly as…
Tungsten-based low-activation high-entropy alloys are possible candidates for next-generation fusion reactors due to their exceptional tolerance to irradiation, thermal loads, and stress. We develop an accurate and efficient machine-learned…
Among the recognized sources of decoherence in superconducting qubits, the spatial inhomogeneity of the superconducting state and the possible presence of magnetic-flux vortices remain comparatively underexplored. Niobium is commonly used…
Ab initio simulations are combined with in situ infrared spectroscopy to unveil the molecular transport of H$_2$, CO$_2$, and H$_2$O in the metal organic framework MOF-74-Mg. Our study uncovers---at the atomistic level---the major factors…
Refractory complex concentrated alloys, composed of multiple principal refractory elements, are promising candidates for high-temperature structural applications due to their exceptional thermal stability and high melting points. However,…
The macroscopic interactions of liquid iron and solid oxides, such as alumina, calcia, magnesia, silica, and zirconia manifest the behavior and efficiency of high-temperature metallurgical processes. The oxides serve dual roles, both as…
The insulator-metal transition in single crystal La(5/8-y)Pr(y)Ca(3/8)MnO3 with y=0.35 was studied using synchrotron x-ray diffraction, electric resistivity, magnetic susceptibility, and specific heat measurements. Despite the dramatic drop…
Until recently, it was textbook knowledge that the diffusion coefficients could not be estimated in a multi-component system following the widely practised diffusion couple method. The recently proposed constrained diffusion couple methods…
A set of Mo/Si periodic multilayers is studied by non destructive analysis methods. The thickness of the Si layers is 5 nm while the thickness of the Mo layers changes from one multilayer to another, from 2 to 4 nm. This enables us to probe…
We develop a fast and accurate machine-learned interatomic potential for the Mo-Nb-Ta-V-W quinary system and use it to study segregation and defects in the body-centred cubic refractory high-entropy alloy MoNbTaVW. In the bulk alloy, we…