Related papers: Defects in metal-organic frameworks: a compromise …
Core-shell electrode particle designs offer a route to improved lithium-ion battery performance. However, they are susceptible to mechanical damage such as fracture and debonding, which can significantly reduce their lifetime. Using a…
Hyperuniform many-body systems in $d$-dimensional Euclidean space are characterized by completely suppressed (normalized) infinite-wavelength density fluctuations, and appear to be endowed with novel exotic physical properties. In this…
A robust $hp$-adaptive finite element framework is presented for the investigation of static cracks in materials characterized by complex, pointwise density variations. Within such heterogeneous media, the equilibrium equation governed by…
Using a systematic search algorithm we identify several types of point defects in the boron fullerene with 80 atoms. All these point defect leave the cage structure intact. In addition the cage structure is also very stable with respect to…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
The properties of ferroelectric materials, such as lead zirconate titanate (PZT), are heavily influenced by the interaction of defects with domain walls. These defects are either intrinsic, or are induced by the addition of dopants. We…
Potential applications of monolayer of transition metal dichalcogenides (TMDs) in optoelectronic and flexible devices are under heavy investigation. Although TMDs monolayers are highly robust to external mechanical fields, their electronic…
We study the effect of membrane proteins on the shape, composition and thermodynamic stability of the surrounding membrane. When the coupling between membrane composition and curvature is strong enough the nearby composition and shape both…
Functional properties of ferroelectrics and their change with time depend crucially on the defect structure. In particular, point defects and bias fields induced by defect dipoles modify the field hysteresis and play an important role in…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…
Some oxygen defective metal oxides, such as cerium and bismuth oxides, have recently shown exceptional electrostrictive properties that are even superior to the best performing lead-based electrostrictors, e.g. lead-magnesium-niobates…
MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and…
This paper presents a new defect model for the mixed mobile ion effect. The essential physical concept involved is that simultaneous migration of two unlike mobile ions in mixed ionic glass is accompanied by expansion or contraction of the…
The adsorption of fluorocarbons has gained significant importance as its use as refrigerants in energy storage applications. In this context, the adsorption behavior of two low global warming potential refrigerants, R125 fluorocarbon and…
A class of peridynamic material models known as constitutive correspondence models provide a bridge between classical continuum mechanics and peridynamics. These models are useful because they allow well-established local constitutive…
We report the density-functional calculations that systematically clarify the stable forms of carbon-related defects and their energy levels in amorphous SiO$_2$ using the melt-quench technique in molecular dynamics. Considering the…
Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of…
The properties of dielectric and piezoelectric oxides are determined by their processing history, crystal structure, chemical composition, microstructure, dopants (or defect) distribution, and defect kinetics. These materials are essential…
We use three-dimensional phase-field simulations to investigate the dynamics of the two-phase composite patterns formed upon during solidification of eutectic alloys. Besides the spatially periodic lamellar and rod patterns that have been…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…