相关论文: Extended defects-enhanced oxygen diffusion in ThO2
A substantial fraction of oxygen in diffuse clouds is unaccounted for by observations and is postulated to be in an unknown refractory form, referred to as unidentified depleted oxygen (UDO), which, depending on the local gas density, may…
Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…
Control of oxygen vacancies by electrical currents in complex oxides such as YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO) has attracted considerable interest due to the relative simplicity of its implementation and its potential for both fundamental…
The V2O5-MoO3 mixtures offer a whole range of materials where properties can be adjusted by simple modification of experimental parameters, which may be utilized in manufacturing of metamaterials with on-demand properties. The V2O5-MoO3…
Recent observations from the MUSTANG2 instrument on the Green Bank Telescope have revealed evidence of enhanced long-wavelength emission in the dust spectral energy distribution (SED) in the Orion Molecular Cloud (OMC) 2/3 filament on 25"…
The metal-semiconductor contact is a major factor limiting the shrinking of transistor dimension to further increase device performance. In-plane edge contacts have the potential to achieve lower contact resistance due to stronger orbital…
Ideal monolayers of common semiconducting transition metal dichalcogenides (TMDCs) such as MoS$_2$, WS$_2$, MoSe$_2$, and WSe$_2$ possess many similar electronic properties. As it is the case for all semiconductors, however, the physical…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
Two-dimensional (2D) $\beta$-TeO$_2$ has gained attention as a promising material for optoelectronic and power device applications, thanks to its transparency and high hole mobility. However, the underlying mechanism behind its $p$-type…
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under…
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…
Diffusion models are promising for joint trajectory prediction and controllable generation in autonomous driving, but they face challenges of inefficient inference steps and high computational demands. To tackle these challenges, we…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
We compute the evolution of the grain size distribution (GSD) in a suite of numerical simulations of an isolated Milky-Way-like galaxy using the $N$-body/smoothed-particle-hydrodynamics code {\sc Gadget-4}. The full GSD is sampled on a…
The silo discharge process is studied by molecular dynamics simulations. The development of the velocity profile and the probability density function for the displacements in the horizontal and vertical axis are obtained. The PDFs obtained…
How topological defects affect the dynamics of particles hopping between lattice sites of a distorted, two-dimensional crystal is addressed. Perturbation theory and numerical simulations show that weak, short-ranged topological disorder…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
The role played by a kinetic barrier originated by out-of-plane step edge diffusion, introduced in [Leal \textit{et al.}, \href{https://doi.org/10.1088/0953-8984/23/29/292201}{J. Phys. Condens. Matter \textbf{23}, 292201 (2011)}], is…
Extended defects with one dimensionality smaller than that of the host, such as 2D grain boundaries in 3D materials or 1D grain boundaries in 2D materials, can be particularly damaging since they directly impede the transport of charge,…
A number of degradation mechanisms have been observed during the long-term operation of solid oxide electrolysis cells (SOEC). Using an electrolyte charge carrier transport model, we quantify the oxygen potentials across the electrolyte and…