相关论文: Effect of Strain on Interactions of {\Sigma}3{111}…
It was recently reported that segregation of Zr to grain boundaries (GB) in nanocrystalline Cu can lead to the formation of disordered intergranular films [1,2]. In this study we employ atomistic computer simulations to study how the…
The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB$_2$(0001) surface, has been studied by first-principles calculations. A particular…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
The intensity ratio between two major Raman bands in graphene is one of the most important information for physics of graphene and has been believed to represent various intrinsic properties of graphene without critical assessment of…
Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties…
Oxygen greatly affects the mechanical properties of titanium. In addition, dislocations and twin boundaries influence the plastics deformation of hcp metals. As part of a systematic study of defects interactions in Ti, we investigate the…
Amorphous organic semiconductors based on small molecules and polymers are used in many applications, most prominently organic light emitting diodes (OLEDs) and organic solar cells. Impurities and charge traps are omnipresent in most…
We use first-principles calculations to investigate the interplay between strain and the charge state of point defect impurities in complex oxides. Our work is motivated by recent interest in using defects as active elements to provide…
It is well known that grain boundaries (GBs) have a strong influence on mechanical properties of polycrystalline materials. Not as well-known is how different GBs interact with dislocations to influence dislocation movement. This work…
We combine the BCS self-consistency condition, a semiclassical expansion for the spectral density and interaction matrix elements to describe analytically how the superconducting gap depends on the size and shape of a 2d and 3d…
The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent…
Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of…
In this paper we demonstrate that distinguishing between the polytypes of silicon carbide by means of infrared features in small-grain spectra is impossible. Therefore, the infrared spectra of carbon stars, unfortunately, do not provide a…
We theoretically investigate the impurity levels and exchange interaction between magnetic impurities in graphene driven by an off-resonant circularly polarized light field. Our analysis captures the non-perturbative effects resulting from…
First principles calculations of the Sigma 5 (310)[001] symmetric tilt grain boundary in Cu with Bi, Na, and Ag substitutional impurities provide evidence that in the phenomenon of Bi embrittlement of Cu grain boundaries electronic effects…
The electronic and optical properties of graphene nanoribbons under uniaxial periodic strain have been explored using various nearest-neighbor hopping patterns. It is found that by properly selecting hopping patterns, momentum-resolved gaps…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
In the last decades severe plastic deformation techniques have gained increasing interest as they allow the production of bulk nanostructured materials with superior mechanical and functional properties. However, because of mechanically…
In general, there are two major factors affecting bandgaps in nanostructures: (i) the enhanced electron-electron interactions due to confinement and (ii) the modified self-energy of electrons due to the dielectric screening. While recent…
Simulations are essential to accelerate the discovery of new materials and to gain full understanding of known ones. Although hard to realize experimentally, periodic boundary conditions are omnipresent in material simulations. In this…