Related papers: Exploring $\rm Mg^{2+}$ and $\rm Ca^{2+}$ Conducto…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
Dense pure and doped (Mg1-xAx)B2 samples with A = Na, Ca, Cu, Ag, Zn and Al were synthesized at high pressure - high temperature in a multi anvils press (3.5-6 GPa, 900-1000C) for x up to 0.20. They were studied by x-ray diffraction,…
Lithium-intercalated layered transition-metal oxides, LixTMO2, brought about a paradigm change in rechargeable batteries in recent decades and show promise for use in memristors, a type of device for future neural computing and on-chip…
Layered-oxide $\mathrm{LiNi_xMn_yCo_{1-x-y}O_2}$ (NMC) positive electrodes with high Nickel content, deliver high voltages and energy densities. However, a high nickel content, e.g., $x$ = 0.8 (NMC 811), can lead to high surface reactivity,…
In sharp contrast to molecular synthesis, materials synthesis is generally presumed to lack selectivity. The few known methods of designing selectivity in solid-state reactions have limited scope, such as topotactic reactions or strain…
(Pb0.5Cu0.5)(Sr0.5La0.5)2CuOz (abbreviated as (Pb,Cu)-"1-2-0-1") with superconducting transition temperature (Tc) of 25 K is a member (n = 1) of one of the homologous series of cuprate superconductors,…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
The design of efficient electrolysis devices for pure metal production requires accurate data on the properties of the melts used in the process. This work focuses on two key systems for calcium production: the molten Ca-Cu alloy and the…
Satterthwaite and Toepke (1970 Phys. Rev. Lett. 25 741) predicted high-temperature superconductivity in hydrogen-rich metallic alloys, based on an idea that these compounds should exhibit high Debye frequency of the proton lattice, which…
Ultra low momentum neutron catalyzed nuclear reactions in metallic hydride system surfaces are discussed. Weak interaction catalysis initially occurs when neutrons (along with neutrinos) are produced from the protons which capture ``heavy''…
The samples of composition RuSr2(Ln3/4Ce1/4)2Cu2O10 with Ln = Ho, Y and Dy. being synthesized by high pressure high temperature (6Gpa, 1200 0C) solid state synthesis route do crystallize in space group I4/mmm. These samples exhibit magnetic…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
Cu$_2$IrO$_3$ has attracted recent interest due to its proximity to the Kitaev quantum spin liquid state and the complex structural response observed at high pressures. We use x-ray spectroscopy and scattering as well as electrical…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Polycrystalline MgB2 samples with GaN additions were prepared by reaction of Mg, B, and GaN powders. The presence of Ga leads to a low melting eutectic phase which allowed liquid phase sintering and produces plate-like grains. For low-level…
The use of transition group metals in electric batteries requires extensive usage of critical elements like lithium, cobalt and nickel, which poses significant environmental challenges. Replacing these metals with redox-active organic…
Materials of the Y-Ba-Cu-O (melt-textured YBa2Cu3O7-d-based materials or MT-YBCO) and Mg-B-O (MgB2-based materials) systems with high superconducting performance, which can be attained due to the formation of regularly distributed…
The substitution of cobalt and nickel for manganese in the perovskite manganate LaBiMn2O6+d; has been realized, leading to the perovskites LaBiMn2-x(M)xO6+d, with M = Co, Ni and x =0-2/3. In contrast to the literature those phases are found…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…