Related papers: A computational high-throughput search for new ter…
Strongly correlated electrons at the verge of quantum criticality give rise to unconventional phases of matter and behaviors, with the discovery of new quantum critical materials driving synergistic advances in both experiments and theory.…
Due to competing long range ferromagnetic order, the transition metals Fe, Co and Ni are not superconductors at ambient pressure. While superconductivity was observed in a non-magnetic phase of Fe, stabilized under pressure, it is yet to be…
In novel Co and CoNi based superalloys, the creep resistance is limited at high temperatures due to low lattice misfit and solvus temperature. In this study, we combined the advantages of Co-Ti (high lattice misfit and solvus temperature)…
Following the recent abundance measurements of Mg, Al, Ca, Fe, and Ni in the black hole X-ray binary XTE J1118+480 using medium-resolution Keck II/ESI spectra of the secondary star (Gonz\'alez Hern\'andez et al. 2006), we perform a detailed…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Motivated by the recent report of superconductivity above 200 K in ultra-dense hydrogen sulfide, we search for high-\tc\ conventional superconductivity in the phase diagram of the binary Li-S system, using {\em ab-initio} methods for…
When searching for novel inorganic materials, limiting the combination of constituent elements can greatly improve the search efficiency. In this study, we used machine learning to predict elemental combinations with high reactivity for…
The discovery of novel superconducting materials is a longstanding challenge in materials science, with a wealth of potential for applications in energy, transportation, and computing. Recent advances in artificial intelligence (AI) have…
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…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
We exhaustively search quaternary metal hydrides based on the (13-2-1) and (13-3-1) structures that are the two of the putative densest ternary sphere packings in cubic systems [R. Koshoji \textit{et al.}, Phys. Rev. E \textbf{104}, 024101…
Chiral inorganic crystals, particularly semiconductors with Weyl points near the band edges or semimetals hosting Weyl points at the Fermi level, have attracted considerable interest, yet they remain scarce in existing materials databases.…
Cobalt-based alloys with {\gamma}/{\gamma}' microstructures have the potential to become the next generation of superalloys, but alloy compositions and processing steps must be optimized to improve coarsening, creep, and rafting behavior.…
In 2023, superconductivity in La$_3$Ni$_2$O$_7$ was discovered under high pressures above approximately 14 GPa. In addition to its high transition temperature ($T_{\mathrm{c}} \simeq 80$ K), the structural resemblance to…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
Be-B/B-Ta based compounds are very attractive to researchers because of their high density and ultra-hardness. But ternary Be-B-Ta compounds are neither synthesized nor predicted. In this paper, variable composition evolutionary crystal…
The chemical analysis of secondary stars of low mass X-ray binaries provides an opportunity to study the formation processes of compact objects, either black holes or neutron stars. Following the discovery of overabundances of…
We report a comprehensive study of the binary systems of the platinum group metals with the transition metals, using high-throughput first-principles calculations. These computations predict stability of new compounds in 38 binary systems…