Related papers: Stable ordered structures of binary technetium all…
A coarsened model for a binary system with limited miscibility of components is proposed; the system is described in terms of structural states in small parts of the material. The material is assumed to have two alternative types of…
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
Oxidation and tarnishing are the two most common initial steps in the corrosive process of metals at ambient conditions. These are always initiated with O and S binding to a metallic surface, so that one can use the binding energy as a…
The elemental abundances of symbiotic giants are essential to address the role of chemical composition in the evolution of symbiotic binaries, to map their parent population, and to trace their mass transfer history. However, the number of…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
A set of molecular models for 78 pure substances from prior work is taken as a basis for systematically studying vapor-liquid equilibria (VLE) in ternary systems.All 33 ternary mixtures of these 78 components for which experimental VLE data…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
The basic known and hypothetic one- and two-element phases of the B-C-N-O system (both superhard phases having diamond and boron structures and precursors to synthesize them) are described. The attention has been given to the structure,…
It has been shown that oxide ceramics containing multiple transition and/or rare-earth elements in equimolar ratios have a strong tendency to crystallize in simple single phase structures, stabilized by the high configurational entropy. In…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
The chapter discusses the structural and magnetic properties of equiatomic ternary RTX compounds, where R represents rare earth, T is transition metal, and X belongs to the p block elements. RTX compounds exhibit a variety of crystal…
In this paper we present iron abundance analysis for 23 wide binaries with main sequence components in the temperture range 4900-6300 K, taken from the sample of the pairs currently included in the radial velocity planet search on going at…
Developing fast and accurate methods to discover intermetallic compounds is relevant for alloy design. While density-functional-theory (DFT)-based methods have accelerated design of binary and ternary alloys by providing rapid access to the…
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…
Transition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic conditions. Yet identifying candidates with the…
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…
High-throughput (HTP) $ab$ $initio$ calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability…
The metal-hydride-based topochemical reduction process has produced novel thermodynamically unstable phases across various transition metal oxide series with unusual crystal structures and non-trivial ground states. Here, by such an oxygen…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Insulating-metallic transition mediated by substitutional atoms is predicted in a series of two-dimensional carbon-based structures. Introducing Si atoms in selected sites of tetrahexcarbon [Carbon 137 (2018) 266] according to rational…