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According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
In this paper we investigated the most important family of proton conducting oxides, i.e. cerates, by means of pair distribution function analysis (PDF) obtained from total neutron scattering data. The results clearly demonstrates that the…
Realistic, first-principles-based interatomic potentials have been used in molecular dynamics simulations to study the effect of cation composition on the ionic conductivity in the Zr2Y2O7-Y3NbO7 system and to link the dynamical properties…
We present a theoretical investigation, based on ab initio calculations and the quasi-harmonic approximation, on the stability properties of magnesium (MgCO$_3$) and calcium (CaCO$_3$) carbonates at high temperatures and pressures. The…
Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower-its activation energy (~5 eV) is 10 times that of anion…
The influence of oxygen and carbon impurities on the concentrations of defects in silicon for detector uses, in complex fields of radiation (proton cosmic field at low orbits around the Earth, at Large Hadron Collider and at the next…
Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be…
Cerium oxide (ceria, CeO2) is one of the most promising mixed ionic and electronic conducting materials. Previous atomistic analysis has covered widely the effects of substitution on oxygen vacancy migration. However, an in-depth analysis…
Proton ceramic fuel cells (PCFCs) achieve high efficiency at reduced operating temperatures, but their performance is often limited by slow oxygen reduction reaction (ORR) kinetics at the cathode. The BaCoFeZrY (BCFZY) perovskite family is…
The interfacial electronic properties of complex oxides are governed by a delicate balance between charge transfer, lattice distortions, and electronic correlations, posing a key challenge for controlled tunability in materials research.…
Nanostructured proton-conducting ceramics (PCCs) have attracted considerable interest as moderate-temperature proton conductors. Structure dynamics during proton conduction, particularly at grain boundaries, are crucial for stability and…
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric…
The initial stellar carbon-to-oxygen (C/O) ratio can have a large impact on the resulting condensed species present in the protoplanetary disk and, hence, the composition of the bodies and planets that form. The observed C/O ratios of stars…
While CaFeO$_3$ exhibits upon cooling a metal-insulator transition linked to charge ordering, SrFeO$_3$ and BaFeO$_3$ keep metallic behaviors down to very low temperatures. Moreover, alkaline-earth ferrites do not seem prone to orbital…
Carbon mineralization in basaltic rocks may offer rapid, permanent \ce{CO2} storage, yet fundamental controls on reactive transport and precipitation patterns remain poorly understood. This study integrates flow-through experiments at…
Among various perovskite proton conducting oxides, Y-doped BaZrO3 perovskite is a promising material for electrochemical hydrogen devices due to the good chemical stability and higher proton conductivity at higher operating temperatures…
Methyl carbamate CH$_3$OC(O)NH$_2$ is an isomer of glycine. Quantum chemical analyses show that methyl carbamate is more stable isomer than glycine. Because of this, there could be a higher chance for methyl carbamte to exist in the…
Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction method USPEX, we systematically explore the MgO-CO2 and…
Mn5Si3-type structure has been offering an interstitial chemistry. Recent report of enhancement of superconductivity in a Nb-based Mn5Si3-type compound by addition of an interstitial atom motivated us to investigate the effect of…
Carbonates are the main species that bring carbon deep into our planet through subduction. They are an important rock-forming mineral group, fundamentally distinct from silicates in Earth's crust in that carbon binds to three oxygen atoms,…