相关论文: Method for determining optimal supercell represent…
We present a comprehensive study of gas leakage at interfaces based on Persson contact mechanics theory. A prototype syringe system consisting of a rubber stopper and a glass barrel is selected, where surface roughness is characterized…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…
Here we present an approximate analytical theory for the relationship between a protein structure's contact matrix and the shape of its energy spectrum in amino acid sequence space. We demonstrate a dependence of the number of sequences of…
The presence of interfaces and grain boundaries significantly impacts the mechanical properties of materials, particularly when dealing with micro- or nano-scale samples. Distinct interactions between dislocations and grain boundaries can…
Interfacial thermal resistance arises challenges for the thermal management as the modern semiconductors are miniatured to nanoscale. Previous studies found that graded mass distribution in interface can maximumly enhance the interfacial…
Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically…
Y3Fe5O12 (YIG) is a promising candidate for spin wave devices. In the thin film devices, the interface between YIG and substrate may play important roles in determining the device properties. Here, we use spherical aberration-corrected…
This paper presents a method for the optimization of multi-component structures comprised of two and three materials considering large motion sliding contact and separation along interfaces. The structural geometry is defined by an explicit…
The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…
We propose a new algorithm to compute the order-order interface tension in SU(N) lattice gauge theories. The algorithm is trivially generalizable to a variety of models, e.g., spin models. In the case N=3, via the perfect wetting…
Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from…
In this work, we report numerical simulations and experiments of the optical response of a gold nanostrip embedded in a silicon strip waveguide gap at telecom wavelengths. We show that the spectral features observed in transmission and…
Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space. The periodic and infinite nature of crystals poses unique challenges for geometric graph…
The bias dependent interface charge is considered as the origin of the observed non-ideality in current-voltage and capacitance-voltage characteristics. Using the simplified model for the interface electronic structure based on defects…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
Various bandstructure engineering methods have been studied to improve the performance of graphitic transparent conductors; however none demonstrated an increase of optical transmittance in the visible range. Here we measure in situ optical…
Real time electron microscopy observation on morphological changes in gold nano structures deposited on Si (100) surfaces as a function of annealing temperatures has been reported. Two types of interfaces with the substrate silicon were…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
Based upon the observations (i) that their in-plane lattice constants match almost perfectly and (ii) that their electronic structures overlap in reciprocal space for one spin direction only, we predict perfect spin filtering for interfaces…
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations an attractive method for investigating the role of…