The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description of this interaction, mostly in the case when the separation distance between both defects is small. At larger...
Published in Chemistry, an Asian journal
Current commercial Li-based batteries are approaching their energy density limitation, yet still cannot satisfy the energy density demand of the high-end devices. Hence, it is critical to developing advanced electrode materials with high specific capacity. However, these electrode materials are facing challenges of severe structural degradation and...
Published in Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques
The diffusion of a vacancy in a deformed aluminum crystal is simulated by the methods of hyperdynamics and classical molecular dynamics. The method used to construct the bias potential for the hyperdynamic method was previously developed for the example of two-dimensional systems using pair potentials. The results indicate the possibility of applyi...
Published in Sensors (Basel, Switzerland)
Tin sulfide (SnS) is known for its effective gas-detecting ability at low temperatures. However, the development of a portable and flexible SnS sensor is hindered by its high resistance, low response, and long recovery time. Like other chalcogenides, the electronic and gas-sensing properties of SnS strongly depend on its surface defects. Therefore,...
This paper discusses the effect of stress on the solubility and diffusivity of vacancies using the elasticity theory of point defects. To support the discussion, results are compared with DFT calculations to verify model accuracy. The particular case of vacancies in aluminum is discussed in detail (DFT-elasticity), while three other metallic fcc sy...
Published in Chemistry, an Asian journal
Introducing intrinsic defects in polymeric carbon nitride (PCN) without the addition of exotic atoms have been verified as an available strategy to boost the photocatalytic performance. This minireview focuses on the fundamental classifications and positive roles of intrinsic defects in PCN for photocatalysis applications. The intrinsic defects in ...
Published in ACS applied materials & interfaces
Low-emissivity glasses rely on multistacked architectures with a thin silver layer sandwiched between oxide layers. The mechanical stability of the silver/oxide interfaces is a critical parameter that must be maximized. Here, we demonstrate by means of quantum-chemical calculations that a low work of adhesion at interfaces can be significantly incr...
Published in Optics and Spectroscopy
AbstractThe mechanisms of photo- and thermoluminescence processes in cation-deficient submicron AlN crystals after UV excitation are studied. The observed emission spectra represent a superposition of bands peaking at 3.0 and 2.5 eV. These spectral features are related to electronic transitions with participation of ON impurity centers and oxygen–v...
Published in Materials
We investigate the influence of hydrostatic/biaxial strain on the formation, migration, and clustering of vacancy in tungsten (W) using a first-principles method, and show that the vacancy behaviors are strongly dependent on the strain. Both a monovacancy formation energy and a divacancy binding energy decrease with the increasing of compressive hy...
Published in Nanomaterials
This work presents a comprehensive and detailed ab initio study of interactions between the tilt Σ5(210) grain boundary (GB), impurities X (X = Al, Si) and vacancies (Va) in ferromagnetic fcc nickel. To obtain reliable results, two methods of structure relaxation were employed: the automatic full relaxation and the finding of the minimum energy wit...
