相关论文: Phase separation and surface segregation in ceria-…
(Abridged) We aim to determine the degrees of CO depletion, deuterium fractionation, and ionisation in a sample of seven massive clumps associated with IRDCs. The APEX telescope was used to observe the C17O(2-1), H13CO+(3-2), DCO+(3-2),…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
The adsorption equilibrium constants of monovalent and divalent cations to material surfaces in aqueous media are central to many technological, natural, and geochemical processes. Cation adsorption/desorption is often proposed to occur in…
Sintered samples of monoclinic zirconia (alpha-ZrO2) have been irradiated at room temperature with 6.0-GeV Pb ions in the electronic slowing down regime. X-ray diffraction (XRD) and micro-Raman spectroscopy measurements showed unambiguously…
Ni coarsening in Ni-yttria stabilized zirconia (YSZ) solid oxide fuel cell anodes is considered a major reason for anode degradation. We present a predictive, quantative modeling framework based on the phase-field approach to systematically…
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of adsorbed carbon monoxide (CO) can be used as a sensitive probe to…
High temperature properties of ceria surfaces are important for many applications. Here we report the temperature dependences of surface energy for the (111) and (110) CeO2 obtained in the framework of the extended two-stage upsampled…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Understanding how nanoscale heterogeneities influence charge transport and mass transfer in oxides is critical for developing advanced materials for energy and electronic uses. In high-temperature applications, the formation of thermal…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
We have carried out powder x-ray diffraction and dielectric studies on the lead free solid solution (1-x)SrTiO3-xBi(Zn1/2Ti1/2)O3 ((1-x)ST-xBZT) with x=0.05, 0.10, 0.15, 0.20, 0.30 and 0.50 to explore the ferroelectric and piezoelectric…
Thermochemical characteristics of Nd1+xBa2-xCu3Oy solid solutions were studied by solution calorimetry. Dependences of formation enthalpies from Nd content were constructed. It was established that decomposition of solid solution on the…
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first-principles investigations on the (111) surface of this…
We report here the structural, electrical and magnetic properties of as-cast V$_{1-x}$Zr$_x$ alloys ($x$ =0 - 0.4) at low temperatures. We observe that all the alloys undergo successive peritectic and eutectic reactions during cooling from…
We study numerically a model of non-aligning self-propelled particles interacting through steric repulsion, which was recently shown to exhibit active phase separation in two dimensions in the absence of any attractive interaction or…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
The equilibrium phase behaviour of hard spheres with size polydispersity is studied theoretically. We solve numerically the exact phase equilibrium equations that result from accurate free energy expressions for the fluid and solid phases,…
We have succeeded in preparing high-quality Gd-doped single-crystalline EuO films. Using Eu-distillation-assisted molecular beam epitaxy and a systematic variation in the Gd and oxygen deposition rates, we have been able to observe…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…