Related papers: Phase separation and surface segregation in ceria-…
Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrides is difficult, in part because intermediate and product…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…
The vibrational frequency of carbon monoxide (CO) adsorbed on ceria-based catalysts serves as a sensitive probe for identifying exposed surface facets, provided that experimental reference data on well-defined single-crystal surfaces and…
A driven diffusive model of three types of particles that exhibits phase separation on a ring is introduced. The dynamics is local and comprises nearest neighbor exchanges that conserve each of the three species. For the case in which the…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
The irradiation stability of Cr based protective coatings on zirconium alloys is critical for the development of accident-tolerant fuel claddings. However, conventional surface irradiation often produces shallow, nonuniform damage,…
Liquid-liquid phase separation has emerged as one of the important paradigms in the chemical physics as well as biophysics of charged macromolecular systems. We elucidate an equilibrium phase separation mechanism based on charge regulation,…
Dissolution of electrocatalysts during long-term and dynamic operation is a challenging problem in energy conversion and storage devices such as fuel cells and electrolyzers. To develop stable electrocatalysts, we adopt the design concept…
The results of the first investigations of the process of local decomposition of lead-lanthanum zirconate-titanate solid solution in the vicinity of the interphase boundaries separating domains of coexisting ferroelectric and…
Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318). We find a small energy difference of ~ 1 meV/f.u. between…
The Fe-O system is fundamental to understanding the composition and properties of the Earth's core. Recent studies have suggested the possible existence of stable, iron-rich FenO compounds at around 215 GPa. Here, we performed…
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phase boundary at low temperature. Three ferroelectric phases…
We have investigated the partitioning of U between silicate melt and Fe liquid at pressures of 3.0 to14.5 GPa and temperatures of 1660 to 2500 oC. The solubility of U in liquid Fe is in the range of 0.6 to 800 ppm and increases with…
Electrochemical water electrolysis, which produces clean energy carriers to mitigate carbon emissions, lacks suitable, low-cost electrodes for efficient oxygen evolution reaction (OER) in alkaline water splitting. To address this challenge,…
Liquid-liquid phase separation plays a major role in the formation and maintenance of various membrane-less subcellular structures in the cytoplasm and nucleus of cells. Biological condensates contain enhanced concentrations of proteins and…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
Charge redistribution across heterojunctions has long been utilized to induce functional response in materials systems. Here we examine how the composition of the terminating surface affects charge transfer across a heterojunction…
Zirconium alloys are widely used in the nuclear industry because of their high strength, good corrosion resistance and low neutron absorption cross-section. However, zirconium has strong affinity for hydrogen which leads to hydrogen…
The possibility of diquark condensation at sufficiently large baryon chemical potential and zero temperature is analyzed in QCD at strong coupling. In agreement with other strong coupling analysis, it is found that a first order phase…