相关论文: Hydrogen solubility in zirconium intermetallic sec…

Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…

Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…

In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…

CuAl2-type transition-metal (Tr) zirconides are superconductor family, and the Tr-site element substitution largely modifies its transition temperature (Tc). Here, we synthesized polycrystalline samples of Fe1-xNixZr2 by arc melting. From…

The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…

Extreme helium stars (EHe) with effective temperatures from 8000K to 13000K are among the coolest EHe stars and overlap the hotter R CrB stars in effective temperature. The cool EHes may represent an evolutionary link between the hot EHes…

Samples of series Bi1.6Pb0.4Sr2Ca2Cu3-xZnxO10 with x = 0.0, 0.015, 0.03, 0.06, 0.09 and 0.12 are synthesized by solid-state reaction route. All the samples crystallize in tetragonal structure with majority (> 90%) of Bi-2223…

Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…

Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…

ZrNCl and HfNCl belong to a class of layered transition metal nitride halides MNCl (M= Zr,H). They are from the space group R-3m (No-166) and crystallize in the rhombohedral structure. Both of these materials have shown promising…

Half-Heusler (HH) alloys are potential thermoelectric materials for use at elevated temperatures due to their high Seebeck coefficient and superior mechanical and thermal stability. However, their enhanced lattice thermal conductivity is…

In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties,…

We report on the synthesis and the superconductivity of Zr$_4$Rh$_2$O$_{x}$ ($x$ = 0.4, 0.5, 0.6, 0.7, 1.0). These compounds crystallize in the $\eta$-carbide structure, which is a filled version of the complex intermetallic Ti$_2$Ni…

Five single-phase WB2- and MoB2-containing high-entropy borides (HEBs) have been made via reactive spark plasma sintering of elemental boron and metals. A large reactive driving force enables the full dissolution of 10-20 mol. % WB2 to form…

The influence of zinc ions on the thermochromic properties of polycrystalline Cu$_{1-x}$Zn$_x$MoO$_4$ ($x$=0.10, 0.50, 0.90) solid solutions was studied by X-ray absorption spectroscopy at the Cu, Zn and Mo K-edges. Detailed structural…

Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…

Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…

In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…

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).…

We report the synthesis, electronic properties, and electronic states of Zr6MTe2 (M = Cr, Mn, Fe, and Co), which is isostructural to a recently discovered superconductor family Sc6MTe2. Based on the electrical resistivity and heat capacity…