Related papers: Phase separation and surface segregation in ceria-…
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically…
Dissociation of CO$_2$ on copper surfaces, a model system for understanding the elementary steps in catalytic conversion of CO$_2$ to methanol has been extensively studied in the past. It is thought to be reasonably well-understood from…
The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted…
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…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
This paper concerns the study of zirconium oxidation under irradiation with high energetic Xe ions. The irradiations were performed on the IRRSUD beam line at GANIL (Caen). The oxygen partial pressure was fixed at 10$^{-3}$ Pa and two…
A two dimensional crystalline layer is found at the surface of the liquid eutectic Au$_{82}$Si$_{18}$ alloy above its melting point $T_M=359 ^{\circ}$C. Underlying this crystalline layer we find a layered structure, 6-7 atomic layers thick.…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
Ceria (CeO2) is a promising catalyst for the reduction of carbon dioxide (CO2) to liquid fuels and commodity chemicals, in part because of its high oxygen storage capacity, yet the fundamentals of CO2 adsorption and initial activation on…
Formation of phases during the solid state synthesis of the barium-modified NBT solid solutions, with substitutions of zirconium and tin ions for titanium are investigated. The synthesis is a multi-step process which is accompanied by the…
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different…
The adsorption properties of isolated H$_{2}$O molecule on stoichiometric and reduced (with on-surface oxygen vacancy) ceria(1111) surfaces at low coverage are theoretically investigated by using density-functional-theory+\emph{U}…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
The aging behavior of 3-mol%-yttria-stabilized tetragonal zirconia (3Y-TZP) ceramics sintered in air and in reducing conditions was investigated at 140{\deg}C in water vapor. It was observed by X-ray diffraction (XRD) that 3Y-TZP samples…
Kinetics of phase decomposition accompanied by precipitation of sigma-phase in a Fe73.7Cr26.3 alloy isothermally annealed at 832 K was studied by means of M\"ossbauer spectroscopy. Two stage decomposition process has been revealed by three…
(Abridged) The observed presence of pure CO2 ice in protostellar envelopes is attributed to thermally induced ice segregation, but a lack of quantitative experimental data has prevented its use as a temperature probe. Quantitative…
Under high pressure, Zr undergoes a transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to a simple hexagonal $\omega$ phase. Subsequent unloading to ambient conditions does not see a full reversal to the…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
The separation of colloidal particles based solely on their surface properties is a highly challenging task. This study demonstrates that diffusiophoresis and diffusioosmosis enable the continuous separation of carboxylate polystyrene…
Thermal switches, which electrically turn heat flow on and off, have attracted attention as thermal management devices. Electrochemical reduction/oxidation switches the thermal conductivity (\k{appa}\) of active metal oxide films. The…