Related papers: The Properties of doping ZrCo
This study investigates Mn-Zn ferrites (nominal composition \ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\ce{Si^{4+}}), trivalent (\ce{Co^{3+}}), and divalent (\ce{Ca^{2+}}, \ce{Mg^{2+}}, \ce{Sn^{2+}}) ions. We…
Zirconium hydride is an important material for storage of hydrogen isotopes. Here we report the structural, electronic, vibrational and thermodynamic properties of ZrH2, ZrD2 and ZrT2 using density functional theory (DFT). The structural…
In this work, we investigate the effect of Gd and Co substitutions on the electrochemical and electronic properties of La$_{1.5}$Mg$_{0.5}$Ni$_7$ alloy. Two series of La$_{1.5-x}$Gd$_x$Mg$_{0.5}$Ni$_7$ ($x$ = 0.0, 0.25, 1.0) and…
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…
Density functional theory based computational study has been conducted in order to investigate the effect of substitution of Cr and Co components by Si on the structure, mechanical, electronic, and magnetic properties of the high entropy…
High entropy alloy superconductors represent a unique blend of advanced material systems and quantum physics, offering significant potential for advancing superconducting technologies. In this study, we report a detailed theoretical and…
Hydrogen production via the Hydrogen Evolution Reaction (HER) is critical for sustainable energy solutions, yet the reliance on expensive platinum (Pt) catalysts limits scalability. Zirconium-doped (\ce{Zr}-doped) MXenes, such as \ce{Ti3C2}…
The ground state structures of the A$_x$B$_{1-x}$C wurtzite (WZ) alloys with $x=$0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is…
Hydrogen is an efficient energy carrier that can be produced from renewable sources, enabling the transition towards CO2-free energy. Hydrogen can be stored for a long period in the solid-state, with suitable alloys. Ti-rich TiFe0.90…
The thermodynamic properties of the Zr-Nb alloy are investigated at temperatures below 890 K with ab initio calculations. The solution energies of the bcc Nb-rich and hcp Zr-rich solid solutions obtained within the framework of density…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
ZrTe5 is a highly tunable, high-mobility topological material that hosts a rich variety of quantum phenomena, making it a promising platform for next-generation quantum technologies. Despite intensive research efforts, experimental studies…
In this study we explore, both from theoretical and experimental side, the effect of Fe doping in ZrO2 (ZrO2:Fe). By means of first principles simulation we study the magnetization density and the magnetic interaction between Fe atoms. We…
Potentially superhard $W_{1-x}Zr_xB_2$ polymorph hP6-P6$_3$/mmc-$WB_2$ with zirconium doping in the range of x=0.0-0.25 was thoroughly analyzed within the framework of first-principles density functional theory from the structural and…
In this paper we study, both with theoretical and experimental approach, the effect of iron doping in zirconia. Combining density functional theory (DFT) simulations with the experimental characterization of thin films, we show that iron is…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318). We find a small energy difference of ~ 1 meV/f.u. between…
The influence of the B-site ion substitutions in (1-x)(Bi1/2Na1/2)TiO3-xBaTiO3 system of solid solutions on the relative stability of the ferroelectric and antiferroelectric phases has been studied. The ions of zirconium, tin, along with…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…