Related papers: Strain Relaxation in Core-Shell Pt-Co Catalyst Nan…
Dislocation core properties of tin (\beta-Sn) were investigated using the semi-discrete variational Peierls-Nabarro model (SVPN). The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a…
Elastic strain engineering utilizes stress to realize unusual material properties. For instance, strain can be used to enhance the electron mobility of a semiconductor, enabling more efficient solar cells and smaller, faster transistors. In…
Understanding the role of elastic strain in modifying catalytic reaction rates is crucial for catalyst design, but experimentally, this effect is often coupled with a ligand effect. To isolate the strain effect, we have investigated the…
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…
Linear complexions are defect phases that form in the presence of dislocations and thus are promising for the direct control of plasticity. In this study, atomistic simulations are used to model the effect of linear complexions on…
In contrast to hafnia (HfO2) thin films, where the appearance of switchable ferroelectric polarization can be induced by strain or defect engineering, reliable methods for controlling ferroelectricity are absent in HfO2 nanoparticles.…
Linear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions, motivating a detailed study of nanoscale…
A theory for conduction electron scattering by inhomogeneous crystal lattice strains is developed, based on the differential geometric treatment of deformations in solids. The resulting fully covariant Schr\"odinger equation shows that the…
Spatially nonuniform strain is important for engineering the pseudomagnetic field and band structure of graphene. Despite the wide interest in strain engineering, there is still a lack of control on device-compatible strain patterns due to…
The deposition of nanometer-scale particles is of significant interest in various industrial processes. While these particles offer several advantages, their deposition can have detrimental effects, such as reducing the heat transfer…
The authors study the elastic deformation field in lattice-mismatched core-shell nanowires with single and multiple shells. The authors consider infinite wires with a hexagonal cross section under the assumption of translational symmetry.…
Despite fascinating experimental results, the influence of defects and elastic strains on the physical state of nanosized ferroelectrics is still poorly explored theoretically. One of unresolved theoretical problems is the analytical…
Structural distortions in nano-materials can induce dramatic changes in their electronic properties. This situation is well manifested in graphene, a two-dimensional honeycomb structure of carbon atoms with only one atomic layer thickness.…
We study how the binding energy, the vibrational frequencies and the adsorption isotherm of CO on Pd(100) are modified when the solid is subject to uniform strain. The parameters controlling the thermodynamics of adsorption (the adsorption…
We present a molecular modeling study analyzing nanometer-scale strain variations in graphene as a function of externally applied tensile strain. We consider two different mechanisms that could underlie nanometer-scale strain variations:…
The surface stress can have important effects on the elastic properties of nano-sized structures. Here we analyze the effect of surface stress on Mode-3 crack displacement and stress-field solutions under the assumption of linear…
Polarization-induced renormalization of the frontier energy levels of interacting molecules and surfaces can cause significant shifts in the excitation and transport behavior of electrons. This phenomenon is crucial in determining the…
The ordered structure of binary alloy nanoparticles determines their magnetic and catalytic characteristics. In the alloys after annealing, one of the components preferentially segregates on the surface to reduce surface energy. This…
The rational design of hydrogen evolution reaction (HER) electrocatalysts which are competitive with platinum is an outstanding challenge to make power-to-gas technologies economically viable. Here, we introduce the delafossites PdCrO$_2$,…
A long-standing discrepancy exists between experiments and atomistic models concerning the critical strain needed for surface nucleation of dislocations in silicon-germanium systems. While dislocation nucleation is readily observed in…