Related papers: Metastability in pressure-induced structural trans…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
Nearly 30% increase of the ferromagnetic phase transition temperature has been achieved in strained MnAs nanocrystals embedded in a wurtzite GaAs matrix. Wurtzite GaAs exerts tensile stress on hexagonal MnAs nanocrystals, preventing a…
Extending the recently-developed bond-order-length-strength (BOLS) correlation mechanism [Sun CQ, Prog Solid State Chem 2007, 35, 1-159] to the pressure domain has led to atomistic insight into the phase stability of nanostructures under…
In this paper we report the structural and property (magnetic and electrical transport) measurements of nanocrystals of half-doped $\mathrm{La_{0.5}Ca_{0.5}MnO_3}$(LCMO) synthesized by chemical route, having particle size down to an average…
Cellulose nanocrystals (CNCs) are polycrystalline, rod-shaped nanoparticles isolated from cellulose, which have attracted increasing attention for a wide variety of applications. While there has been significant research into CNCs in…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
We demonstrate a novel cross-sectional deformation, called the radial corrugation, of multi-walled carbon nanotubes (MWNTs) under hydrostatic pressure. Theoretical analyses based on the continuum elastic approximation have revealed that…
Manipulating the shape of nanoscale objects in a controllable fashion is at the heart of designing materials that act as building blocks for self-assembly or serve as targeted drug delivery carriers. Inducing shape deformations by…
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through…
Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…
Cavitation, the formation of vapor bubbles in metastable liquids, is highly sensitive to nanoscale surface defects. Using molecular dynamics simulations and classical nucleation theory, we show that pure water confined within defect-free…
Because final properties of nanoscale polymeric structures are largely determined by the solid-state microstructure of the confined polymer, it is imperative not only to understand how the microstructure of polymers develops under nanoscale…
Spinodal decomposition process in the system of immiscible PbTe/CdTe compounds is analyzed as an example of a self-organizing structure. The immiscibility of the constituents leads to the observed morphological transformations like…
In contrast to bulk materials, nanoscale crystal growth is critically influenced by size- and shape-dependent properties. However, it is challenging to decipher how stoichiometry, in the realm of mixed-valence elements, can act to control…
This study investigates the formation of zinc oxide (ZnO) nanoparticles, a material of significant technological interest with complex structural properties, through atom-by-atom deposition modeling a process common in bottom-up synthesis.…
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such factors in the crystallization process of gold, silver, and…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…