相关论文: Effect of Strain on Interactions of {\Sigma}3{111}…
The present work investigates the role of grain boundary (GB) on the sources of size effects. Up to now, several studies have been conducted to address the role of GBs in size effects from the atomistic point of view. However, a study which…
We study the effect of impurities in superconducting graphene and discuss their influence on the local electronic properties. In particular, we consider the case of magnetic and non-magnetic impurities being either strongly localized or…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
Interface strain can significantly influence the mechanical, electronic and magnetic properties of low-dimensional materials. Here we investigated by scanning tunneling microscopy how the stress introduced by a mismatched interface affects…
The interrelationship between a material's structure and its properties lies at the heart of materials-related research. Finding how the changes of one affect the other is of primary importance in theoretical and computational materials…
Strain in a material induces shifts in vibrational frequencies, which is a probe of the nature of the vibrations and interatomic potentials, and can be used to map local stress/strain distributions via Raman microscopy. This method is…
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
Characterizing microstructural effects on the dynamical response of materials is challenging due to the extreme conditions and the short timescales involved. For example, little is known about how grain boundary characteristics affect spall…
We study the problem of impurities and mid-gap states in a biased graphene bilayer. We show that the properties of the bound states, such as localization lengths and binding energies, can be controlled externally by an electric field…
Understanding oxygen diffusion along grain boundaries (GBs) is critical for controlling ionic conductivity in oxide ceramics. GBs are typically thought to enhance ionic transport due to structural disorder and increased free volume. In this…
Defects in graphene are of crucial importance for its electronic and magnetic properties. Here impurity effects on the electronic structure of surrounding carbon atoms are considered and the distribution of the local densities of states…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
This paper investigates strain effects on the electronic and optical properties of monolayer GaSe using first-principles calculations. The deformation significantly alters energy dispersion, band gap, and the band edge states of GaSe. The…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
We present the results of molecular dynamics modeling on the structural properties of grain boundaries (GB) in thin polycrystalline films. The transition from crystalline boundaries with low mismatch angle to amorphous boundaries is…
Light-emitting complex defects in silicon have been considered a potential platform for quantum technologies based on spin and photon degrees of freedom working at telecom wavelengths. Their integration in complex devices is still in its…
We theoretically consider the effects of having unintentional charged impurities in laterally coupled two-dimensional double (GaAs) quantum dot systems, where each dot contains one or two electrons and a single charged impurity in the…
Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistent structural materials. However, a proper understanding of the connection between the radiation-induced…