相关论文: Phase diagram for nanostructuring CaF$_2$ surfaces…
We investigate the air-induced degradation of few-layer hafnium diselenide (HfSe$_2$) through combined experimental and theoretical approaches. AFM and SEM reveal the formation of selenium-rich spherical features upon ambient exposure,…
Heterointerfaces are ubiquitous in modern devices, found in technologies ranging from microelectronics to structural components for energy applications. Many of these emerging technologies are found in applications such as satellites,…
Charged pattern formation on the surfaces of self--assembled cylindrical micelles formed from oppositely charged heterogeneous molecules such as cationic and anionic peptide amphiphiles is investigated. The net incompatibility $\chi$ among…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
We have found a remarkably large response of the transition temperature of CaFe2As2 single crystals grown out of excess FeAs to annealing / quenching temperature. Whereas crystals that are annealed at 400 C exhibit a first order phase…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…
The mechanism of the collapse of the superhydrophobic state is elucidated for submerged nanoscale textures forming a three-dimensional interconnected vapor domain. This key issue for the design of nanotextures poses significant simulation…
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understanding its microscopic structure is challenging for both theory…
I first sketch recent developments concerning the phase diagram of strongly interacting matter as a function of temperature and baryon density, obtained using a model for two-flavor QCD in which the interaction between quarks is modelled on…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…
We report numerical results for the phase diagram in the density-disorder plane of a hard sphere system in the presence of quenched, random, pinning disorder. Local minima of a discretized version of the Ramakrishnan-Yussouff free energy…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
To enable an exploration of the initiation mechanism of nanosecond laser damage on a potassium dihydrogen phosphate (KDP) surface, a defect-assisted energy deposition model is developed that involves light intensity enhancement and a…
With nanoelectronics reaching the limit of atom-sized devices, it has become critical to examine how irregularities in the local environment can affect device functionality. Here, we characterize the influence of charged atomic species on…
Defects introduced to the surface of Bi(111) break the translational symmetry and modify the surface states locally. We present a theoretical and experimental study of the 2D defects on the surface of Bi(111) and the states that they…
The properties of organically modified clay minerals determine essentially the quality of polymer-clay nanocomposites. We investigate alkylammonium-micas with different alkyl chain length by molecular dynamics simulation as homogeneous…
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programmed reaction spectroscopy data brought about by the mere…
Understanding microscopic processes in materials and devices that can be switched by light requires experimental access to dynamics on nanometer length and femtosecond time scales. Here, we introduce ultrafast dark-field electron…
Combined scanning tunneling microscopy, spectroscopy and local barrier height (LBH) studies show that low-temperature-cleaved optimally-doped Ba(Fe1-xCox)2As2 crystals with x=0.06, with Tc = 22 K, have complicated morphologies. Although the…
We calculated the dependence of the transition frequencies on the fine-structure constant $\alpha$ ($q$-factors) for Ni~II. Nickel is one of the few elements with high sensitivity to $\alpha$-variation, whose lines are observed at high…