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Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…
Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 25% of…
Rajasekharan and Girgis reported that binary systems with intermetallic compounds of a particular crystal structure form a straight line on a map using Miedema parameters. In this paper, the universality of that observation is examined.…
A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
In this work, we provide important insights into the evolution of half-metallicity in quaternary Heusler alloys. Employing {\it ab initio} electronic structure methods we study 18 quaternary Heusler compounds having the chemical formula…
Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition…
We present elemental abundances for all seven stars in Moving Group W11450 (Latham 1) to determine if they may be chemically related. These stars appear to be both spatially and kinematically related, but no spectroscopic abundance analysis…
A spatially extended classical system with metastable states subject to weak spatiotemporal noise can exhibit a transition in its activation behavior when one or more external parameters are varied. Depending on the potential, the…
MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…
Most of magnetic transitions related to Ce ordering are found below T_ord~12K. Among the few cases exceeding that temperature, two types of behaviors can be distinguished. One of them is related to the rare cases of Ce binary compounds…
We found that a second-order ideal memristor degenerates into a negative nonlinear resistor. This phenomenon is quite similar to what are observed in chemistry: a chemical element with a higher atomic number is unstable and may decay…
We searched for stable crystal structures of YFe$_{12}$ using a crystal structure prediction technique based on a genetic algorithm and first-principles calculations. We obtained two monoclinic $C2/m$ structures as metastable phases that…
Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
We review five years of experimental and theoretical attempts (2020-2025) to enhance the superconducting critical temperature ($\textit{T$_c$}$) of hydrogen-rich compounds by alloying binary superhydrides with additional elements. Despite…
Observations of the Kuiper Belt indicate that a larger than expected percentage of KBO's (approximately 8 out of 500) are in binary pairs. The formation and survival of such objects presents a conundrum [1]. Two competing theories have been…