相关论文: Gallium interstitial contributions to diffusion in…
We investigate within density functional theory various physical properties of the zero-temperature unitary Fermi gas which critically depend on the presence of a dispersive gradient term in the equation of state. First, we consider the…
Bottom-up fabrication of graphene antidot lattices (GALs) has previously yielded atomically precise structures with sub-nanometer periodicity. Focusing on this type of experimentally realized GAL, we perform density functional theory…
The magnetic and transport properties of (GaMn)As are known to be influenced by postgrowth annealing, and it is generally accepted that these modifications are due to outdiffusion of Mn interstitials. We show that the annealing-induced…
The diffusion of tungsten in {\alpha}-iron is important for the application of ferritic-iron alloys to thermal power plants. These data, over a wide temperature range across the Curie temperature, have been recently reported. We show that…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
It is generally accepted that the hydrophilic property of graphene can be affected by the underlying substrate. However, the role of intrinsic vs. substrate contributions and the related mechanisms are vividly debated. Here we show that the…
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and cadmium telluride (CdTe) crystals. In particular, we study…
We derive a general expression for the entropy per particle as a function of chemical potential, temperature and gap magnitude for the single layer transition metal dichalcogenides. The electronic excitations in these materials can be…
We analyze point defect bulk and surface diffusion near the crystal-vacuum interface and show that bulk diffusion is altered by atomic reactions at the surface-vacuum boundary. A new atomic mechanism for point defect generation and…
The self-diffusion coefficient of a granular gas in the homogeneous cooling state is analyzed near the shearing instability. Using mode-coupling theory, it is shown that the coefficient diverges logarithmically as the instability is…
This work inspects the thermally activated transfer of solute particles across the interface between two interstitial solid solution phases that equilibrate internally by fast diffusion on conserved arrays of sites. When each phase is…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
The dispersions, weights, and widths of the peaks of the single-particle spectral function in the presence of pair correlations, for a Fermi gas with either attractive or repulsive short-range inter-particle interaction, are determined in…
Aluminum gallium arsenide has highly desirable properties for integrated parametric optical interactions: large material nonlinearities, maturely established nanoscopic structuring through epitaxial growth and lithography, and a large band…
Aims: We systematically explore a plausible subset of the parameter space involving effective temperatures and metallicities of the ionizing stellar sources, the effects of the hardening of their radiation by surrounding leaky HII regions…
In this paper Gaussian models of retarded and accelerated anomalous diffusion are considered. Stochastic differential equations of fractional order driven by single or multiple fractional Gaussian noise terms are introduced to describe…
In a plasma of multiple ion species, thermodynamic forces such as pressure and temperature gradients can drive ion species separation via inter-species diffusion. Unlike its neutral mix counterpart, plasma thermo-diffusion is found…
The chapter combines analytical (statistical-thermodynamic and kinetic) with numerical (Kubo-Greenwood-formalism-based) approaches used to ascertain an influence of the configurations of point (impurities, vacancies) and line (grain…
We highlight a new metal-molecule charge transfer process by tuning the Fermi energy of plasmonic silver nanoparticles (AgNPs) in-situ. The strong adsorption of halide ions upshifts the Fermi level of AgNPs by up to ~0.3 eV in the order:…