Related papers: A computational high-throughput search for new ter…
We perform a high-throughput screening on phonon-mediated superconductivity in ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast…
Condensation models describe the equilibrium distribution of elements between coexisting mineral solid solutions, silicate liquid, and vapor in a closed chemical system, vapor phase always present, using equations of state of the phases…
The development of new engineering alloy chemistries is a time consuming and iterative process. A necessary step is characterization of the nano/microstructure to provide a link between the processing and properties of each alloy chemistry…
Diffusion couples Zn/CuxTiy were prepared by the melting contact method and then annealed at 663K for various times. Using scanning electron microscopy (SEM) with energy dispersive X-ray spectroscopy (EDS), we discovered 7 new systems, i.e.…
Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1…
Recent advances in machine learning techniques have made it possible to use high-throughput screening to identify novel materials with specific properties. However, the large number of potential candidates produced by these techniques can…
The response of the worldwide scientific community to the discovery in 2008 of superconductivity at Tc = 26 K in the Fe-based compound LaFeAsO_{1-x}F_x has been very enthusiastic. In short order, other Fe-based superconductors with the same…
Ternary hydrides have emerged as the primary focus of the new wave of research into superconducting hydrides. In this work, Mg-Ti-H ternary hydrides are explored under high pressures up to 300 GPa using the prediction method of the particle…
The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted…
The structure and stability of ternary systems prepared with polysorbate 60 and various combinations of cetyl (C16) and stearyl (C18) alcohols (fatty alcohol 16g, polysorbate 4g, water 180g) were examined as they aged over 3 months at 25oC.…
The recent high-pressure experimental discovery of superconductivity in (La,Y)H$_{10}$, (La,Ce)H$_{9}$, (La,Ce)H$_{10}$, (Y,Ce)H$_{9}$, and (La,Nd)H$_{10}$ shows that the ternary rare-earth clathrate hydride can be promising candidate for…
Very recently (November, 2010, PRB, 82, 180520R) the first 122-like ternary superconductor KxFe2Se2 with enhanced TC ~ 31K has been discovered. This finding has stimulated much activity in search of related materials and triggered the…
The prediction of new high entropy oxides (HEOs) remains a profound challenge due to their inherent chemical complexity. In this work, we combine experimental and computational methods to search for new HEOs in the tetravalent $A$O$_2$…
We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global structure optimization to obtain thermodynamically stable or…
A computational search for stable structures among both $\alpha$ and $\beta$ phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been performed. We found that $\alpha$-ATB4 compounds…
A search for supersymmetric partners of top quarks decaying as $\tilde{t}_1\to c\tilde\chi^0_1$ and supersymmetric partners of charm quarks decaying as $\tilde{c}_1\to c\tilde\chi^0_1$, where $\tilde\chi^0_1$ is the lightest neutralino, is…
The recent discovery of superconductivity at high pressure in the two-leg ladder compounds BaFe$_2X_3$ ($X$=S, Se) started the novel field of quasi-one-dimensional iron-based superconductors. In this publication, we use Density Functional…
Considering that the experimentally observed molecular states are significantly fewer than those predicted theoretically, and that these states are traditionally classified as lying below thresholds while several candidates are found above…
The discovery of extremely zirconium- and lead-rich surfaces amongst a small subgroup of hot subdwarfs has provoked questions pertaining to chemical peculiarity in hot star atmospheres and about their evolutionary origin. With only three…
Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…