First-principles demonstration of band filling-induced significant improvement in thermodynamic stability and mechanical properties of Sc[Formula: see text]Ta[Formula: see text]B[Formula: see text] solid solutions.

Mixtures of different metal diborides in the form of solid solutions are promising materials for hard-coating applications. Herein, we study the mixing thermodynamics and the mechanical properties of AlB[Formula: see text]-structured Sc[Formula: see text]Ta[Formula: see text]B[Formula: see text] solid solutions using the first-principles method, based on the density functional theory, and the cluster-expansion formalism. Our thermodynamic investigation reveals that the two diborides readily mix with one another to form a continuous series of stable solid solutions in the pseudo-binary TaB[Formula: see text] [Formula: see text]ScB[Formula: see text] system even at absolute zero.

High-throughput materials screening algorithm based on first-principles density functional theory and artificial neural network for high-entropy alloys.

This work introduced the high-throughput phase prediction of PtPd-based high-entropy alloys via the algorithm based on a combined Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) and artificial neural network (ANN) technique. As the first step, the KKR-CPA was employed to generate 2,720 data of formation energy and lattice parameters in the framework of the first-principles density functional theory. Following the data generation, 15 features were selected and verified for all HEA systems in each phase (FCC and BCC) via ANN.

Phase transitions and suppression of magnetoresistance in WTe2-xSesystem.

X-ray diffraction, Raman spectroscopy, and electrical resistivity measurements on polycrystalline WTe2-xSe(0 ⩽ x ⩽ 0.8) reveal a-1T'structural phase transition and suppression of magnetoresistance at = 0.2.

Presence and absence of intrinsic magnetism in graphitic carbon nitrides designed through C-N-H building blocks.

We use the first principle calculation to investigate the intrinsic magnetism of graphitic carbon nitrides (GCNs). By preserving three-fold symmetry, the GCN building blocks have been built out of different combinations between 6 components which are C atom, N atom, s-triazine, heptazine, heptazine with C atom at the center, and benzimidazole-like component. That results in 20 phases where 11 phases have been previously reported, and 9 phases are newly derived.

Effect of atomic configuration and spin-orbit coupling on thermodynamic stability and electronic bandgap of monolayer 2H-MoWS solid solutions.

Through a combination of density functional theory calculations and cluster-expansion formalism, the effect of the configuration of the transition metal atoms and spin-orbit coupling on the thermodynamic stability and electronic bandgap of monolayer 2H-Mo1-xWxS2 is investigated. Our investigation reveals that, in spite of exhibiting a weak ordering tendency of Mo and W atoms at 0 K, monolayer 2H-Mo1-xWxS2 is thermodynamically stable as a single-phase random solid solution across the entire composition range at temperatures higher than 45 K. The spin-orbit coupling effect, induced mainly by W atoms, is found to have a minimal impact on the mixing thermodynamics of Mo and W atoms in monolayer 2H-Mo1-xWxS2; however, it significantly induces change in the electronic bandgap of the monolayer solid solution.