相关论文: Light element diffusion in Mg using first principl…
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors. In such applications, atomic diffusion critically governs…
We investigate, both theoretically and experimentally, the drift, diffusion, and recombination of excitons in the strain field of an edge threading dislocation intersecting the GaN{0001} surface. We calculate and measure hyperspectral…
Diffusion of Ga adatom at the As rich, low temperature c(4$\times$4) reconstructions of GaAs(001) surface is analyzed. We use known energy landscape for the motion of Ga adatom at two different $\alpha$ and $\beta$ surface phases to…
A synoptic view on the long-established theory of light propagation in crystalline dielectrics is presented, providing a new exact solution for the microscopic local electromagnetic field thus disclosing the role of the divergence-free…
The effects of a non-gradient flux term originating from the motion of convective elements with entropy perturbations of either sign are investigated and incorporated into a modified version of stellar mixing length theory (MLT). Such a…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
The mechanical properties of metal-organic frameworks (MOFs) are of high fundamental and also practical relevance. A particularly intriguing technique for determining anisotropic elastic tensors is Brillouin scattering, which so far has…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
Extremely anisotropic metal-dielectric multilayer metamaterials are designed to have the effective permittivity tensor of a transverse component (parallel to the interfaces of the multilayer) with zero real part and a longitudinal component…
The diffusion kinetics in a CoCrFeMnNi high entropy alloy is investigated by a combined radiotracer--interdiffusion experiment applied to a pseudo-binary Co$_{15}$Cr$_{20}$Fe$_{20}$Mn$_{20}$Ni$_{25}$ /…
Heterogeneous anisotropic diffusion problems arise in the various areas of science and engineering including plasma physics, petroleum engineering, and image processing. Standard numerical methods can produce spurious oscillations when they…
We present a method to constrain local charge multipoles within density-functional theory. Such multipoles quantify the anisotropy of the local charge distribution around atomic sites and can indicate potential hidden orders. Our method…
High-throughput density functional calculations are used to investigate the effect of interstitial B, C and N atoms on 21 alloys reported to crystallize in the cubic Cu$_3$Au structure. It is shown that the interstitials can have a…
In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Plasmonic nanostructures enable efficient light-to-energy conversion by concentrating optical energy into nanoscale volumes. A key mechanism in this process is chemical interface damping (CID), where surface plasmons are damped by adsorbed…
Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…
The control over the structural homogeneity is of paramount importance for ternary nitride compounds - the second most important semiconducting material-class after Si, due to its unrivalled applicability in optoelectronics, and high…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…