Related papers: Maximizing solubility in rock salt high-entropy ox…
The development of oxidation-resistant high-entropy alloy (HEA) bond coats is restricted by the limited understanding of how multi-principal element interactions govern scale formation across temperatures. This study uncovers new oxidation…
A series of (ZnO)m(CoO)n digital alloys and superlattices grown by atomic layer deposition has been investigated by a range of experimental methods. The data provide evidences that the Co interdiffusion in the digital alloy structures is…
Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal…
Aprotic alkali metal-oxygen batteries are widely considered to be promising high specific energy alternatives to Li-ion batteries. The growth and dissolution of alkali metal oxides such as Li2O2 in Li-O2 batteries and NaO2 and KO2 in Na-…
Neutron spectroscopy was applied to study the magnetic interactions of orbitally degenerate Co$^{2+}$ on a host MgO rocksalt lattice where no long range spin or orbital order exists. The paramagnetic nature of the substituted monoxide…
To understand the effects of lattice mismatch on heteroepitaxial growth, we have studied the equilibrium structure and orientation relationships (ORs) of FCC films grown epitaxially on FCC substrates, using molecular dynamics simulations in…
The lattice parameters of the tetragonal compounds Ce$M$In$_{5}$ and Ce$_{2}M$In$_{8}$($M=$Rh, Ir and Co) have been studied as a function of pressure up to 15 GPa using a diamond anvil cell under both hydrostatic and quasihydrostatic…
A new amorphous alloy system $(TiZrNbCu)_{1-x}Co_x$ covering a broad composition range from the high-entropy (HEA) to Co rich alloys (x$\leqslant$ 0.43) has been fabricated, characterized and investigated. A comprehensive study of the…
The current paper investigates the impact of gluconate, D-sorbitol, D-mannitol and D-galactitol on calcium speciation at high pH values by i) solubility measurements of portlandite (Ca(OH)2) and ii) potentiometric titration measurements of…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
Electrolyte stability against oxidation is one of the important factors limiting the development of high energy density batteries. HOMO level of solvent molecules has been successfully used for understanding trends in their oxidative…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
High-entropy ceramics (HECs) are solid solutions of inorganic compounds with one or more Wyckoff sites shared by equal or near-equal atomic ratios of multi-principal elements. Material design and property tailoring possibilities emerge from…
The effect of crystal lattice disorder on the conductivity and colossal magnetoresistance in La_{1-x}Ca_{x}MnO_{3} (x \approx 0.33) films has been examined. The lattice defects are introduced by irradiating the film with high-energy (\simeq…
Tailoring the chemical composition of a high entropy oxide (HEO) is a powerful approach to enhancing desirable material properties. However, the targeted synthesis of HEO materials is often hindered by competing stabilizing and…
We investigate the $I=1$ $\pi \pi$ interaction using the HAL QCD method in lattice QCD. We employ the (2+1)-flavor gauge configurations on $32^3 \times 64$ lattice at the lattice spacing $a \approx 0.0907$ fm and $m_{\pi} \approx 411$ MeV,…
We report on the development of an original mesoscopic lattice model to predict structural, dynamical and capacitive properties of carbon-carbon supercapacitors. The model uses input from molecular simulations, such as free energy profiles…
We study the structural properties and phase stability of the K$_{x}$Ca$_{1-x}$N alloy using the regular-solution model based on the total energy of the mixing. The pseudopotential approach was used along with PBE functional of Perdew,…
Precisely determining the oxidation states of metal cations within variable-valence transition metal oxides remains a significant challenge, yet it is crucial for understanding and predicting the properties of these technologically…
New perspective cubic quasi-alloys CdO/MgO short period superlattices were grown on sapphire substrates by plasma assisted molecular beam epitaxy. Their crystal quality was characterized using High Resolution X-ray Diffraction (HRXRD) and…