相关论文: Strain Relaxation in Core-Shell Pt-Co Catalyst Nan…
In the last several years, there has been a wealth of studies to clarify the role of thin layers of electrocatalysts on semiconducting photoelectrodes to the efficiency of the oxygen evolution reaction (OER). It has been shown that the…
Residual stress and plastic strain in additive manufactured materials can exhibit significant microscopic variation at the powder scale, profoundly influencing the overall properties of printed components. This variation depends on…
In this study, a multiphysics model fully coupling mass transport, deformation, phase field, and fatigue damage was developed to investigate the cracking and fracturing behaviours of Si particles during the single lithiation-delithiation…
(Li,Al)-co-doped magnesium spinel (Li$_x$Mg$_{1-2x}$Al$_{2+x}$O$_4$) is a solid lithium-ion electrolyte with potential use in all-solid-state lithium-ion batteries. Interfaces with spinel electrodes, such as Li$_y$Mn$_2$O$_4$ and…
A systematically designed study has been conducted to understand and clearly demarcate the degree of contribution by the constituting elements to the surface tension of nanocolloids. The effects of elements such as surfactants, particles…
Flexoelectricity phenomenon is the response of electric polarization to an applied strain gradient and is developed as a consequence of crystal symmetry in all materials. In this study, we show that the presence of strain gradient in…
Orbital degrees of freedom can have pronounced effects on the fundamental properties of electrons in solids. In addition to influencing bandwidths, gaps, correlation strength and dispersion, orbital effects have also been implicated in…
The discovery of ambient-pressure superconductivity with $T_{c,\text{onset}} > 40$ K in {\LNO} (LNO) thin films grown on the SrLaAlO$_4$ (SLAO) substrate with compressive ($\varepsilon\approx-2\%$) epitaxial strain provides a unique…
Freestanding ferroelectric membranes have emerged as a versatile tool for strain engineering, enabling the exploration of ferroelectric properties beyond traditional epitaxy. The resulting ferroelectric domain patterns stem from the balance…
We preform large-scale \emph{ab initio} density functional theory calculations to study the lattice strain and the vibrational properties of colloidal semiconductor core-shell nanoclusters with up to one thousand atoms (radii up to…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Lithium intercalation into graphite is the foundation for the lithium-ion battery, and the thermodynamics of the lithiation of graphitic electrodes have been heavily investigated. Intercalated lithium in bulk graphite undergoes structural…
Strain can affect the morphology of a crystal surface, and cause modifications of its reconstruction even when weak, as in the case of mechanical bending. We carried out calculations of strain-dependent surface free energy and direct…
Metal-support interactions are frequently invoked to explain the enhanced catalytic activity of metal nanoparticles dispersed over reducible metal-oxide supports, yet the atomic scale mechanisms are rarely known. Here, we use scanning…
On the basis of the continuum model for long-wavelength charge carriers, originating in the tight-binding approximation for the nearest-neighbour interaction of atoms in the crystalline lattice, we consider quantum ground-state effects of…
The role of a simple surface defect, such as a step, for relaxing the stress applied to a semiconductor, has been investigated by means of large scale first principles calculations. Our results indicate that the step is the privileged site…
Surface diffusion has an impact on the lateral resolution of nanostructures in bottom-up atom nanofabrication. In this paper we study the effects of the gallium atoms self-assembled on silicon surfaces (100) patterned with trenches at…
The behavior of colloidal particles with a hard core and a soft shell has attracted the attention for researchers in the physical-chemistry interface not only due the large number of applications, but due the unique properties of these…
Lithium ion batteries (LIBs) work under sophisticated external force field and its electrochemical properties could be modulated by strain. Owing to the electro-mechanical coupling, the change of micro-local-structures can greatly affect…
Density functional theory based calculations of the energetics of adsorption and diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO has the lowest adsorption energy at the center of the islet, and its bonding increases…